Tetraniliprole_CONF101_water

Title:	Tetraniliprole_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347888
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_CONF101_water
Cl	2.528764	1.852739	4.138334
F	-4.008866	-2.403430	-1.936237
F	-5.454279	-0.817677	-1.951017
F	-3.432753	-0.428209	-2.578649
O	3.634464	0.159633	1.163174
O	2.092261	0.903818	-1.938917
N	1.224532	1.666634	1.479264
N	2.517250	-1.366403	-0.051105
N	0.003583	2.016408	1.856711
N	-2.958507	0.098459	1.308527
N	2.522786	3.334719	0.485473
N	-2.940877	0.173743	0.006913
N	-3.769810	-0.806967	1.775094
N	-0.151992	1.198548	-1.783873
N	-4.325763	-1.367540	0.755530
N	-2.170957	-3.974988	-4.149479
C	1.299748	0.355043	1.139037
C	-0.721723	0.918228	1.779442
C	1.486643	-1.853045	-0.869077
C	0.044720	-0.168162	1.335409
C	-2.156093	0.946088	2.174761
C	2.573755	-0.265394	0.735254
C	1.284327	-3.240985	-0.870099
C	0.715865	-1.020491	-1.691718
C	2.262624	2.630868	1.562970
C	0.327939	-3.779809	-1.716289
C	-0.247575	-1.581445	-2.515522
C	-0.436506	-2.957651	-2.535952
C	2.079545	-4.134414	0.030448
C	0.956329	0.456864	-1.802679
C	2.915460	2.821257	2.774030
C	3.889603	3.800051	2.852633
C	-3.805429	-0.756627	-0.309508
C	3.463723	4.268581	0.554308
C	4.169367	4.537320	1.714499
C	-1.403623	-3.516707	-3.420300
C	-4.176319	-1.102587	-1.708777
C	-0.193106	2.632851	-1.943290
H	-0.274648	-1.186775	1.187831
H	-2.547998	1.961780	2.135511
H	-2.301231	0.567284	3.185612
H	3.395135	-1.871489	-0.107867
H	0.172968	-4.850754	-1.730692
H	-0.821575	-0.957194	-3.185524
H	3.142206	-4.127996	-0.221757
H	1.992918	-3.827348	1.073454
H	1.733143	-5.162809	-0.047388
H	4.419914	3.980012	3.777552
H	-1.024927	0.743139	-1.562815
H	3.657625	4.826885	-0.352319
H	4.923919	5.310640	1.730281
H	-0.842931	3.065662	-1.185840
H	-0.581696	2.905872	-2.924774
H	0.797155	3.061557	-1.832758

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	1.717232
F2	C37	1.331154
F3	C37	1.331554
F4	C37	1.328290
O5	C22	1.220191
O6	C30	1.228279
N7	C25	1.419292
N7	C17	1.357086
N7	N9	1.324962
N8	C22	1.354169
N8	C19	1.402872
N8	H42	1.014404
N9	C18	1.318347
N10	C21	1.453515
N10	N12	1.303909
N10	N13	1.302188
N11	C34	1.327478
N11	C25	1.313046
N12	C33	1.308878
N13	N15	1.289510
N14	C38	1.443721
N14	H49	1.009098
N14	C30	1.333726
N15	C33	1.333517
N16	C36	1.153484
C17	C22	1.473457
C17	C20	1.373827
C18	C20	1.401729
C18	C21	1.488110
C19	C24	1.401422
C19	C23	1.402608
C20	H39	1.077658
C21	H40	1.089385
C21	H41	1.089209
C23	C26	1.386018
C23	C29	1.497188
C24	C30	1.500904
C24	C27	1.386196
C25	C31	1.388924
C26	H43	1.082195
C26	C28	1.390024
C27	H44	1.080772
C27	C28	1.389264
C28	C36	1.424756
C29	H46	1.090713
C29	H47	1.087956
C29	H45	1.092198
C31	C32	1.383174
C32	C35	1.384624
C32	H48	1.081245
C33	C37	1.488355
C34	C35	1.384268
C34	H50	1.082254
C35	H51	1.080565
C38	H53	1.090346
C38	H52	1.087809
C38	H54	1.084723

Solvation input


CPCM Dielectric	-0.07824246Eh
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	-2305.86467059	Eh
Nuclear Repulsion	4675.28676551	Eh
Electronic Energy	-6981.15143610	Eh
One Electron Energy	-12462.73899467	Eh
Two Electron Energy	5481.58755857	Eh
Potential Energy	-4604.03352895	Eh
Kinetic Energy	2298.16885836	Eh
Virial Ratio	2.00334867
Dispersion correction	-0.038680520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.77496	-22.65259	1.12237
y	4.69023	-3.57971	1.11052
z	0.33250	2.11468	2.44718
μ [Debye]			7.40255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86467059	Eh
Final Single Point Energy	-2305.90335111
CPCM Dielectric	-0.07824246	Eh
Nuclear Repulsion	4675.28676551	Eh
Dispersion correction	-0.038680520	Eh

Report data

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