oxpoconazole_CONF31_gas

Title:	oxpoconazole_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212299
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_CONF31_gas
Cl	-5.486360	-0.501070	1.221958
O	2.989178	1.460145	0.816447
O	2.871399	-2.679525	-0.656957
N	2.574924	-0.440948	-0.338308
N	0.746026	-1.876390	-0.623464
N	-1.249799	-1.826790	-1.564908
C	1.924403	0.583021	0.543037
C	3.991826	-0.089018	-0.560483
C	3.891837	1.401919	-0.253782
C	0.790860	1.335512	-0.161010
C	1.471268	-0.015846	1.866564
C	4.950227	-0.760982	0.424682
C	4.415184	-0.337485	-2.000331
C	0.381007	2.640167	0.514055
C	2.159230	-1.717440	-0.522146
C	-0.920482	3.201352	-0.075021
C	-2.104327	2.319990	0.212615
C	-0.002637	-2.852215	-0.008209
C	-0.060029	-1.313504	-1.572103
C	-2.754955	2.390471	1.441878
C	-2.537404	1.363772	-0.699387
C	-1.232874	-2.778678	-0.581890
C	-3.797823	1.535226	1.756086
C	-3.569096	0.487864	-0.399412
C	-4.195678	0.582440	0.830527
H	4.841993	1.833497	0.062121
H	3.531987	1.963090	-1.128386
H	-0.077605	0.679990	-0.207030
H	1.076459	1.545455	-1.197400
H	0.588827	-0.640834	1.741658
H	1.212737	0.776238	2.568145
H	2.267087	-0.610482	2.314611
H	4.680295	-0.539807	1.457510
H	5.961946	-0.385712	0.260427
H	4.968350	-1.839397	0.295509
H	5.396399	0.105754	-2.177892
H	4.490844	-1.399606	-2.224138
H	3.711347	0.114382	-2.700599
H	0.238289	2.491631	1.587592
H	1.173587	3.383218	0.411054
H	-0.806650	3.334732	-1.154589
H	-1.093692	4.197564	0.338842
H	0.401091	-3.479777	0.766990
H	0.300511	-0.555222	-2.249092
H	-2.443268	3.128504	2.172075
H	-2.055710	1.281117	-1.666047
H	-2.109585	-3.357944	-0.341914
H	-4.296430	1.605403	2.713006
H	-3.860911	-0.268280	-1.114174

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	1.730050
O2	C7	1.406359
O2	C9	1.401276
O3	C15	1.204561
N4	C7	1.499486
N4	C8	1.476763
N4	C15	1.355002
N5	C15	1.425719
N5	C18	1.375234
N5	C19	1.366192
N6	C22	1.368467
N6	C19	1.295788
C7	C10	1.531941
C7	C11	1.521741
C8	C12	1.529908
C8	C9	1.525436
C8	C13	1.521227
C9	H27	1.099699
C9	H26	1.090344
C10	C14	1.525063
C10	H29	1.095330
C10	H28	1.089063
C11	H32	1.089801
C11	H31	1.089243
C11	H30	1.088537
C12	H34	1.091505
C12	H33	1.090191
C12	H35	1.086275
C13	H36	1.091225
C13	H38	1.090846
C13	H37	1.088079
C14	C16	1.534866
C14	H39	1.093121
C14	H40	1.091291
C16	C17	1.503670
C16	H41	1.093716
C16	H42	1.092576
C17	C20	1.392613
C17	C21	1.390560
C18	C22	1.359412
C18	H43	1.075994
C19	H44	1.078561
C20	C23	1.384826
C20	H45	1.083988
C21	C24	1.386214
C21	H46	1.083186
C22	H47	1.077850
C23	C25	1.386632
C23	H48	1.081309
C24	C25	1.383582
C24	H49	1.080645

Total SCF energy

	Value	Units
Total Energy	-1513.49148421	Eh
Nuclear Repulsion	2475.93706032	Eh
Electronic Energy	-3989.42854453	Eh
One Electron Energy	-6989.00435999	Eh
Two Electron Energy	2999.57581546	Eh
Potential Energy	-3021.68795861	Eh
Kinetic Energy	1508.19647440	Eh
Virial Ratio	2.00351082
Dispersion correction	-0.031128414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.39584	-32.92120	1.47464
y	12.35059	-11.00567	1.34492
z	-2.33421	2.62983	0.29561
μ [Debye]			5.12836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49148421	Eh
Final Single Point Energy	-1513.52261262
Nuclear Repulsion	2475.93706032	Eh
Dispersion correction	-0.031128414	Eh

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