oxpoconazole_CONF34_gas

Title:	oxpoconazole_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212295
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF34_gas
Cl	-5.187599	-0.930272	-0.356046
O	3.146189	1.546825	0.701861
O	2.077332	-1.809221	-1.942767
N	2.552182	-0.447778	-0.181202
N	0.583053	-1.724154	-0.233592
N	-0.763624	-2.748515	1.181969
C	2.067279	0.644245	0.721761
C	3.935860	-0.170615	-0.618139
C	4.321590	0.818349	0.478239
C	0.850882	1.352729	0.133299
C	1.832828	0.179430	2.159094
C	4.809067	-1.415956	-0.574153
C	4.009761	0.512794	-1.984973
C	0.381155	2.574214	0.913101
C	1.791957	-1.328012	-0.875202
C	-0.858790	3.206952	0.270030
C	-1.988587	2.226222	0.107663
C	-0.660973	-1.745016	-0.820245
C	0.455819	-2.367024	0.964603
C	-2.412552	1.815317	-1.150734
C	-2.599949	1.654517	1.220822
C	-1.475335	-2.353154	0.082551
C	-3.404315	0.857794	-1.304586
C	-3.585424	0.691343	1.088706
C	-3.979723	0.295154	-0.179425
H	4.660832	0.295065	1.383718
H	5.108783	1.505715	0.167125
H	0.023202	0.646043	0.079541
H	1.087104	1.643621	-0.895562
H	1.874495	1.040188	2.825601
H	2.598756	-0.526024	2.481426
H	0.860628	-0.290879	2.288331
H	4.721369	-1.923676	0.387241
H	5.854964	-1.135539	-0.710888
H	4.551682	-2.120979	-1.361422
H	5.047163	0.769237	-2.207032
H	3.648301	-0.134476	-2.778998
H	3.430941	1.436826	-1.998765
H	0.139893	2.291778	1.941214
H	1.174384	3.321530	0.973900
H	-0.591304	3.618527	-0.706573
H	-1.182016	4.054580	0.880012
H	-0.845908	-1.313498	-1.788182
H	1.301895	-2.549478	1.608135
H	-1.956621	2.245216	-2.034605
H	-2.295911	1.956059	2.216448
H	-2.536953	-2.523748	0.002335
H	-3.720870	0.548880	-2.291442
H	-4.039581	0.247187	1.963544

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	C25	1.729690
O2	C7	1.406803
O2	C9	1.400804
O3	C15	1.205278
N4	C7	1.497661
N4	C8	1.477260
N4	C15	1.354397
N5	C15	1.424795
N5	C18	1.375572
N5	C19	1.365702
N6	C22	1.368051
N6	C19	1.296080
C7	C11	1.528707
C7	C10	1.525732
C8	C13	1.529949
C8	C9	1.526068
C8	C12	1.521611
C9	H26	1.099456
C9	H27	1.090384
C10	C14	1.523404
C10	H29	1.094977
C10	H28	1.089656
C11	H31	1.090050
C11	H30	1.089437
C11	H32	1.087688
C12	H34	1.091435
C12	H33	1.090756
C12	H35	1.087703
C13	H36	1.091456
C13	H38	1.090439
C13	H37	1.086318
C14	C16	1.533415
C14	H39	1.093158
C14	H40	1.091508
C16	C17	1.504871
C16	H42	1.093173
C16	H41	1.093022
C17	C21	1.392743
C17	C20	1.390019
C18	C22	1.359433
C18	H43	1.075784
C19	H44	1.078549
C20	C23	1.387125
C20	H45	1.083473
C21	C24	1.384312
C21	H46	1.083807
C22	H47	1.078225
C23	C25	1.383346
C23	H48	1.081443
C24	C25	1.385855
C24	H49	1.081145

Total SCF energy

	Value	Units
Total Energy	-1513.49168467	Eh
Nuclear Repulsion	2508.79456544	Eh
Electronic Energy	-4022.28625011	Eh
One Electron Energy	-7054.61487222	Eh
Two Electron Energy	3032.32862210	Eh
Potential Energy	-3021.68939436	Eh
Kinetic Energy	1508.19770969	Eh
Virial Ratio	2.00351013
Dispersion correction	-0.032248800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.94935	-32.53743	1.41192
y	13.71029	-12.10267	1.60762
z	3.42443	-3.12320	0.30123
μ [Debye]			5.49210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49168467	Eh
Final Single Point Energy	-1513.52393347
Nuclear Repulsion	2508.79456544	Eh
Dispersion correction	-0.032248800	Eh

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