Tetraniliprole_CONF149_water

Title:	Tetraniliprole_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347876
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H16ClF3N10O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tetraniliprole_CONF149_water
Cl	1.450742	-2.432283	1.765251
F	-6.586584	0.267918	-1.385729
F	-7.006974	1.903127	-0.053588
F	-5.480600	2.115527	-1.551430
O	1.181636	3.308668	-1.048494
O	-0.082883	0.233100	-2.699666
N	0.985155	0.563720	1.179682
N	2.331196	1.449016	-1.529452
N	-0.008521	0.256561	2.008977
N	-3.482981	0.588836	1.559963
N	3.195759	1.122770	1.501051
N	-4.046530	1.447384	0.759279
N	-4.051175	-0.583237	1.565752
N	-0.665396	-1.293767	-1.152992
N	-5.042873	-0.516963	0.743131
N	4.084434	-5.046121	-1.180913
C	0.594435	1.464589	0.232258
C	-1.050791	0.943896	1.594835
C	2.654107	0.089577	-1.514982
C	-0.727088	1.731741	0.478142
C	-2.319874	0.899758	2.375312
C	1.397880	2.129094	-0.824561
C	4.017039	-0.242167	-1.477295
C	1.670391	-0.907379	-1.565103
C	2.299698	0.157669	1.493682
C	4.371187	-1.578175	-1.406243
C	2.052009	-2.238088	-1.485830
C	3.396675	-2.570789	-1.389860
C	5.074918	0.815670	-1.526510
C	0.231360	-0.589177	-1.844394
C	2.613812	-1.166202	1.791692
C	3.929299	-1.470323	2.098831
C	-5.018595	0.724923	0.260221
C	4.457045	0.825039	1.780112
C	4.871442	-0.457400	2.092460
C	3.776709	-3.938429	-1.277920
C	-6.029496	1.257639	-0.694880
C	-2.085727	-1.132034	-1.357585
H	-1.367293	2.392941	-0.081571
H	-2.512530	1.859081	2.854035
H	-2.263395	0.139931	3.150661
H	2.918652	2.043208	-2.103241
H	5.416983	-1.850356	-1.349465
H	1.313029	-3.026723	-1.530510
H	5.134827	1.260471	-2.523107
H	4.887270	1.628553	-0.826364
H	6.051548	0.394164	-1.298121
H	4.212050	-2.488396	2.329049
H	-0.356761	-1.870157	-0.386139
H	5.160871	1.646988	1.766392
H	5.906640	-0.662294	2.323862
H	-2.604771	-1.755911	-0.637618
H	-2.381463	-1.449922	-2.357430
H	-2.397978	-0.096159	-1.221934

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.719416
F2	C37	1.329348
F3	C37	1.335430
F4	C37	1.330765
O5	C22	1.219960
O6	C30	1.227346
N7	C17	1.364492
N7	N9	1.330214
N7	C25	1.411204
N8	H42	1.013609
N8	C19	1.397339
N8	C22	1.352944
N9	C18	1.315397
N10	C21	1.454058
N10	N12	1.302224
N10	N13	1.302549
N11	C34	1.325655
N11	C25	1.316966
N12	C33	1.309931
N13	N15	1.290179
N14	H49	1.007742
N14	C38	1.444076
N14	C30	1.333662
N15	C33	1.332694
N16	C36	1.153727
C17	C20	1.370493
C17	C22	1.484573
C18	C21	1.490525
C18	C20	1.404452
C19	C23	1.403231
C19	C24	1.401474
C20	H39	1.077185
C21	H40	1.089308
C21	H41	1.087057
C23	C29	1.496846
C23	C26	1.383975
C24	C27	1.386616
C24	C30	1.500022
C25	C31	1.392879
C26	H43	1.082125
C26	C28	1.391124
C27	H44	1.081681
C27	C28	1.388534
C28	C36	1.423866
C29	H46	1.089126
C29	H45	1.092997
C29	H47	1.087950
C31	C32	1.384677
C32	H48	1.081398
C32	C35	1.383361
C33	C37	1.489270
C34	H50	1.082201
C34	C35	1.383451
C35	H51	1.080353
C38	H54	1.090385
C38	H53	1.090047
C38	H52	1.084888

Solvation input


CPCM Dielectric	-0.07693631Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2305.86245489	Eh
Nuclear Repulsion	4679.30175751	Eh
Electronic Energy	-6985.16421239	Eh
One Electron Energy	-12468.87223211	Eh
Two Electron Energy	5483.70801971	Eh
Potential Energy	-4604.03251546	Eh
Kinetic Energy	2298.17006058	Eh
Virial Ratio	2.00334718
Dispersion correction	-0.042962654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.09451	-37.37680	3.71771
y	-1.55666	1.24935	-0.30731
z	-1.28261	3.61856	2.33595
μ [Debye]			11.18751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86245489	Eh
Final Single Point Energy	-2305.90541754
CPCM Dielectric	-0.07693631	Eh
Nuclear Repulsion	4679.30175751	Eh
Dispersion correction	-0.042962654	Eh

Report data

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