oxpoconazole_CONF158_gas

Title:	oxpoconazole_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212395
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_CONF158_gas
Cl	-4.769500	1.272153	-2.798744
O	2.461977	1.566164	0.291087
O	1.640097	-2.408327	-1.413706
N	2.297245	-0.642752	-0.141096
N	1.007668	-2.389513	0.764531
N	0.706819	-3.441475	2.679054
C	1.980275	0.392631	0.895176
C	3.117056	-0.046875	-1.220415
C	3.566041	1.220263	-0.498330
C	0.477037	0.563708	1.109473
C	2.731685	0.160452	2.207834
C	4.306132	-0.918060	-1.596393
C	2.286141	0.329745	-2.448710
C	0.090505	1.852847	1.826438
C	1.666010	-1.815865	-0.364355
C	-1.406136	1.889174	2.156348
C	-2.279082	1.741545	0.941664
C	-0.294970	-2.824720	0.770006
C	1.564367	-2.813982	1.934675
C	-2.440110	2.798066	0.049793
C	-2.910755	0.537657	0.648315
C	-0.462163	-3.441908	1.971062
C	-3.201871	2.663817	-1.099106
C	-3.677009	0.383193	-0.497097
C	-3.816947	1.450932	-1.367414
H	4.464782	1.038069	0.107958
H	3.780368	2.039806	-1.184567
H	0.096137	-0.282647	1.683596
H	-0.018324	0.532954	0.135465
H	2.233979	-0.569186	2.841952
H	2.783781	1.095732	2.764256
H	3.752599	-0.181136	2.035620
H	4.870399	-1.217289	-0.712115
H	4.978652	-0.356244	-2.247087
H	4.002248	-1.813868	-2.132207
H	1.463279	0.993231	-2.180616
H	2.918312	0.857596	-3.164946
H	1.878041	-0.544766	-2.947061
H	0.644687	1.956226	2.762680
H	0.353363	2.715779	1.212194
H	-1.631970	2.831571	2.661669
H	-1.637724	1.095592	2.871610
H	-0.961242	-2.642422	-0.055301
H	2.609526	-2.670556	2.158026
H	-1.963537	3.749698	0.254417
H	-2.802218	-0.301625	1.325226
H	-1.358218	-3.897103	2.361381
H	-3.320156	3.495600	-1.779778
H	-4.163497	-0.559031	-0.708965

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	1.728590
O2	C7	1.405041
O2	C9	1.400637
O3	C15	1.205330
N4	C7	1.498782
N4	C8	1.480570
N4	C15	1.350739
N5	C15	1.427189
N5	C18	1.373427
N5	C19	1.363571
N6	C22	1.366664
N6	C19	1.297396
C7	C11	1.530227
C7	C10	1.528043
C8	C13	1.530023
C8	C9	1.525986
C8	C12	1.521258
C9	H26	1.099325
C9	H27	1.090187
C10	C14	1.524902
C10	H29	1.093170
C10	H28	1.091338
C11	H32	1.090232
C11	H31	1.089527
C11	H30	1.087285
C12	H34	1.091477
C12	H33	1.090818
C12	H35	1.087159
C13	H37	1.091449
C13	H36	1.090500
C13	H38	1.086126
C14	C16	1.533002
C14	H39	1.092865
C14	H40	1.091349
C16	C17	1.503092
C16	H42	1.093163
C16	H41	1.092915
C17	C20	1.391977
C17	C21	1.390831
C18	C22	1.360665
C18	H43	1.076235
C19	H44	1.078339
C20	C23	1.385017
C20	H45	1.083788
C21	C24	1.386713
C21	H46	1.083690
C22	H47	1.078177
C23	C25	1.386145
C23	H48	1.081281
C24	C25	1.384594
C24	H49	1.081362

Total SCF energy

	Value	Units
Total Energy	-1513.49217732	Eh
Nuclear Repulsion	2455.75941808	Eh
Electronic Energy	-3969.25159540	Eh
One Electron Energy	-6948.26403962	Eh
Two Electron Energy	2979.01244422	Eh
Potential Energy	-3021.69029105	Eh
Kinetic Energy	1508.19811373	Eh
Virial Ratio	2.00351019
Dispersion correction	-0.029609395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.53852	-27.48349	1.05503
y	5.27861	-3.81541	1.46320
z	11.18879	-10.93344	0.25535
μ [Debye]			4.63084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49217732	Eh
Final Single Point Energy	-1513.52178671
Nuclear Repulsion	2455.75941808	Eh
Dispersion correction	-0.029609395	Eh

Report data

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