oxpoconazole_CONF168_gas

Title:	oxpoconazole_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212385
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_CONF168_gas
Cl	-5.758657	2.874506	1.405212
O	1.443378	1.212826	0.739497
O	3.356717	-1.933766	-1.675200
N	2.463140	-0.637271	-0.038736
N	1.803746	-2.881615	-0.324966
N	0.461546	-4.615876	-0.550884
C	1.301912	-0.186518	0.788044
C	3.377049	0.495806	-0.307635
C	2.813608	1.502721	0.694620
C	-0.070487	-0.548489	0.222567
C	1.403098	-0.641983	2.245648
C	4.826097	0.156301	0.012596
C	3.241441	1.049670	-1.727205
C	-0.352934	-0.188473	-1.234645
C	2.606602	-1.780497	-0.743039
C	-0.740993	1.270616	-1.510323
C	-1.988624	1.694113	-0.788142
C	1.822594	-3.549366	0.876675
C	0.986942	-3.593867	-1.152341
C	-3.244268	1.358189	-1.286474
C	-1.928685	2.402450	0.408132
C	0.985135	-4.609646	0.710289
C	-4.405876	1.714541	-0.621699
C	-3.080641	2.767893	1.088301
C	-4.315611	2.420459	0.567462
H	3.288091	1.393994	1.679672
H	2.945582	2.534611	0.368891
H	-0.808298	-0.065637	0.869694
H	-0.232734	-1.616154	0.368095
H	2.412744	-0.532024	2.642349
H	1.102445	-1.678864	2.368968
H	0.731699	-0.033108	2.851275
H	5.250996	-0.538006	-0.708597
H	4.916926	-0.279448	1.008430
H	5.429013	1.065897	-0.009579
H	2.213991	1.342482	-1.944423
H	3.866770	1.938281	-1.827883
H	3.560506	0.331334	-2.476470
H	0.499122	-0.444400	-1.871208
H	-1.171946	-0.827149	-1.575415
H	-0.894267	1.379580	-2.587139
H	0.079043	1.936980	-1.246840
H	2.453369	-3.249867	1.694538
H	0.810179	-3.294929	-2.173944
H	-3.321254	0.811147	-2.219048
H	-0.963705	2.671440	0.819894
H	0.741407	-5.375821	1.428693
H	-5.373293	1.450107	-1.025829
H	-3.017338	3.321262	2.015157

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	1.729267
O2	C7	1.407314
O2	C9	1.401279
O3	C15	1.206270
N4	C7	1.495056
N4	C8	1.480338
N4	C15	1.350404
N5	C15	1.425421
N5	C18	1.374841
N5	C19	1.363459
N6	C22	1.365555
N6	C19	1.297033
C7	C11	1.530456
C7	C10	1.527831
C8	C13	1.529815
C8	C9	1.528352
C8	C12	1.522351
C9	H26	1.098764
C9	H27	1.090098
C10	C14	1.527369
C10	H28	1.093748
C10	H29	1.089684
C11	H30	1.090343
C11	H32	1.090087
C11	H31	1.086610
C12	H35	1.091496
C12	H34	1.090785
C12	H33	1.087530
C13	H37	1.091239
C13	H36	1.090218
C13	H38	1.085913
C14	C16	1.534773
C14	H39	1.093943
C14	H40	1.093075
C16	C17	1.502491
C16	H41	1.093114
C16	H42	1.089001
C17	C20	1.392057
C17	C21	1.391548
C18	C22	1.361329
C18	H43	1.075396
C19	H44	1.079019
C20	C23	1.385007
C20	H45	1.083917
C21	C24	1.386788
C21	H46	1.083093
C22	H47	1.078208
C23	C25	1.385847
C23	H48	1.081269
C24	C25	1.384606
C24	H49	1.081336

Total SCF energy

	Value	Units
Total Energy	-1513.49127180	Eh
Nuclear Repulsion	2440.98076473	Eh
Electronic Energy	-3954.47203653	Eh
One Electron Energy	-6918.56305470	Eh
Two Electron Energy	2964.09101817	Eh
Potential Energy	-3021.68488114	Eh
Kinetic Energy	1508.19360934	Eh
Virial Ratio	2.00351259
Dispersion correction	-0.030885793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.68567	-29.51129	1.17438
y	-1.78224	2.96118	1.17894
z	-3.32284	4.02707	0.70423
μ [Debye]			4.59286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4912718	Eh
Final Single Point Energy	-1513.52215759
Nuclear Repulsion	2440.98076473	Eh
Dispersion correction	-0.030885793	Eh

Report data

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