oxpoconazole_CONF45_gas

Title:	oxpoconazole_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212266
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_CONF45_gas
Cl	-3.523112	2.871434	-3.287976
O	1.459776	1.310551	0.285275
O	2.581825	-2.718208	-1.066679
N	1.565039	-0.884633	-0.190372
N	1.929785	-2.812400	1.106214
N	1.005679	-4.002426	2.717520
C	1.349737	0.072339	0.938346
C	1.498639	-0.168880	-1.485707
C	0.918902	1.160183	-1.000545
C	-0.056993	-0.076939	1.539414
C	2.435704	0.035043	1.999217
C	2.880933	0.070486	-2.095655
C	0.561080	-0.849043	-2.472173
C	-0.496652	1.108290	2.402046
C	2.065827	-2.136046	-0.145730
C	-2.011808	1.340986	2.336766
C	-2.452796	1.735856	0.953970
C	2.959568	-3.400730	1.798004
C	0.775470	-3.237725	1.695026
C	-2.114074	2.983879	0.436214
C	-3.145380	0.856157	0.129138
C	2.365561	-4.103090	2.800659
C	-2.442819	3.342670	-0.859850
C	-3.479638	1.194337	-1.174711
C	-3.120941	2.438575	-1.663747
H	1.238119	2.002205	-1.614846
H	-0.179404	1.147362	-0.987672
H	-0.101650	-0.985355	2.138629
H	-0.763137	-0.221945	0.717729
H	3.426941	0.046707	1.545796
H	2.354442	-0.833451	2.647877
H	2.347298	0.922874	2.625649
H	3.369132	-0.856603	-2.380815
H	3.528048	0.607000	-1.400786
H	2.776601	0.683551	-2.992536
H	-0.409789	-1.047638	-2.015969
H	0.395747	-0.193957	-3.329201
H	0.968959	-1.785718	-2.845589
H	-0.205146	0.946327	3.442333
H	0.006036	2.021882	2.080290
H	-2.283172	2.123381	3.049907
H	-2.542887	0.439773	2.653918
H	3.989896	-3.254805	1.523854
H	-0.195899	-2.986318	1.299373
H	-1.576818	3.692955	1.054888
H	-3.431159	-0.118150	0.507798
H	2.843439	-4.679627	3.576218
H	-2.174075	4.316946	-1.244397
H	-4.016003	0.495738	-1.802040

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	1.728360
O2	C7	1.404201
O2	C9	1.403028
O3	C15	1.205535
N4	C7	1.495378
N4	C8	1.481420
N4	C15	1.348635
N5	C15	1.429450
N5	C18	1.373011
N5	C19	1.363834
N6	C22	1.366135
N6	C19	1.297404
C7	C10	1.537028
C7	C11	1.518605
C8	C12	1.529729
C8	C9	1.529015
C8	C13	1.521431
C9	H27	1.098456
C9	H26	1.090076
C10	C14	1.530425
C10	H29	1.093084
C10	H28	1.089161
C11	H32	1.090173
C11	H30	1.090081
C11	H31	1.087035
C12	H35	1.091389
C12	H34	1.090618
C12	H33	1.085886
C13	H37	1.091316
C13	H36	1.090939
C13	H38	1.087734
C14	C16	1.534310
C14	H39	1.092431
C14	H40	1.091271
C16	C17	1.504167
C16	H42	1.093076
C16	H41	1.092863
C17	C20	1.392970
C17	C21	1.390644
C18	C22	1.360688
C18	H43	1.076117
C19	H44	1.078566
C20	C23	1.384408
C20	H45	1.083601
C21	C24	1.387846
C21	H46	1.083664
C22	H47	1.078079
C23	C25	1.386899
C23	H48	1.081348
C24	C25	1.384178
C24	H49	1.081328

Total SCF energy

	Value	Units
Total Energy	-1513.49178783	Eh
Nuclear Repulsion	2477.46116680	Eh
Electronic Energy	-3990.95295463	Eh
One Electron Energy	-6991.50001468	Eh
Two Electron Energy	3000.54706005	Eh
Potential Energy	-3021.68744473	Eh
Kinetic Energy	1508.19565690	Eh
Virial Ratio	2.00351157
Dispersion correction	-0.031250664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.94561	-13.99274	-0.04712
y	-1.72597	3.10914	1.38317
z	11.94062	-11.67622	0.26439
μ [Debye]			3.58139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49178783	Eh
Final Single Point Energy	-1513.5230385
Nuclear Repulsion	2477.4611668	Eh
Dispersion correction	-0.031250664	Eh

Report data

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