Tetraniliprole_CONF228_water

Title:	Tetraniliprole_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347870
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_CONF228_water
Cl	0.680562	-2.780874	-0.756310
F	-4.539776	-0.074661	3.867070
F	-6.150463	1.346650	3.680939
F	-6.348559	-0.636638	2.857449
O	1.438012	3.503514	0.257618
O	1.701594	1.997064	-3.162849
N	0.277276	0.159343	0.126742
N	2.841162	1.897965	-0.430567
N	-0.948174	-0.290245	-0.120452
N	-3.926252	0.912682	0.023514
N	1.769086	-0.007398	1.868578
N	-4.114568	0.129374	1.044439
N	-4.566484	2.043698	0.095058
N	0.470989	0.109085	-3.203223
N	-5.225746	2.025078	1.205299
N	4.769912	-4.156704	-2.676069
C	0.420176	1.470912	-0.223558
C	-1.599844	0.721677	-0.652303
C	3.234511	0.664597	-0.960013
C	-0.791721	1.866430	-0.724052
C	-3.021449	0.584128	-1.071307
C	1.607989	2.351922	-0.107315
C	4.341672	0.039467	-0.366434
C	2.578976	0.081704	-2.053983
C	1.181002	-0.629810	0.867786
C	4.727398	-1.205985	-0.830988
C	2.983210	-1.168519	-2.497128
C	4.046319	-1.814864	-1.879703
C	5.114996	0.701072	0.732105
C	1.539203	0.822895	-2.844100
C	1.422849	-1.967558	0.563801
C	2.325630	-2.660998	1.352320
C	-4.933596	0.852754	1.765404
C	2.646081	-0.669743	2.609577
C	2.951676	-2.001883	2.394753
C	4.441331	-3.108827	-2.323263
C	-5.497967	0.372471	3.056451
C	-0.616471	0.667917	-3.972391
H	-1.047800	2.832060	-1.127674
H	-3.246477	-0.430529	-1.391681
H	-3.256415	1.264017	-1.885960
H	3.587939	2.534788	-0.176266
H	5.562122	-1.712993	-0.365226
H	2.497845	-1.635190	-3.343614
H	5.700238	1.538807	0.344407
H	4.474304	1.097588	1.518542
H	5.811101	0.000021	1.187778
H	2.542356	-3.699774	1.143939
H	0.358136	-0.822823	-2.836886
H	3.112898	-0.116887	3.414154
H	3.663749	-2.513849	3.025569
H	-0.336176	0.820281	-5.015227
H	-0.949224	1.620985	-3.562849
H	-1.449575	-0.028162	-3.941802

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	1.719060
F2	C37	1.332351
F3	C37	1.328443
F4	C37	1.334695
O5	C22	1.219931
O6	C30	1.227455
N7	C25	1.410188
N7	N9	1.328519
N7	C17	1.365043
N8	H42	1.013848
N8	C19	1.398654
N8	C22	1.353250
N9	C18	1.315874
N10	C21	1.457823
N10	N13	1.301619
N10	N12	1.300508
N11	C34	1.325481
N11	C25	1.317127
N12	C33	1.309151
N13	N15	1.291359
N14	H49	1.007666
N14	C38	1.444466
N14	C30	1.334007
N15	C33	1.331695
N16	C36	1.153466
C17	C20	1.369534
C17	C22	1.483439
C18	C21	1.488437
C18	C20	1.403093
C19	C23	1.403185
C19	C24	1.402234
C20	H39	1.077464
C21	H41	1.086792
C21	H40	1.087569
C23	C29	1.497511
C23	C26	1.384105
C24	C30	1.501591
C24	C27	1.386665
C25	C31	1.393006
C26	H43	1.082015
C26	C28	1.390829
C27	H44	1.081619
C27	C28	1.388948
C28	C36	1.423770
C29	H45	1.092986
C29	H47	1.087967
C29	H46	1.089125
C31	C32	1.384787
C32	C35	1.383124
C32	H48	1.081410
C33	C37	1.488620
C34	C35	1.383523
C34	H50	1.082087
C35	H51	1.080318
C38	H52	1.090544
C38	H53	1.089398
C38	H54	1.086059

Solvation input


CPCM Dielectric	-0.08258072Eh
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	-2305.86289722	Eh
Nuclear Repulsion	4632.78516138	Eh
Electronic Energy	-6938.64805860	Eh
One Electron Energy	-12375.93255252	Eh
Two Electron Energy	5437.28449392	Eh
Potential Energy	-4604.05834246	Eh
Kinetic Energy	2298.19544524	Eh
Virial Ratio	2.00333629
Dispersion correction	-0.041523674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.10090	-37.77765	2.32325
y	4.07631	-6.49347	-2.41716
z	-20.81347	20.61644	-0.19703
μ [Debye]			8.53642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86289722	Eh
Final Single Point Energy	-2305.90442089
CPCM Dielectric	-0.08258072	Eh
Nuclear Repulsion	4632.78516138	Eh
Dispersion correction	-0.041523674	Eh

Report data

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