oxpoconazole_CONF379_gas

Title:	oxpoconazole_CONF379_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212286
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_CONF379_gas
Cl	-5.985392	1.850069	-2.077013
O	3.136958	1.504966	-0.116465
O	1.149230	-1.208197	2.266192
N	2.297673	-0.526891	0.430840
N	1.557563	-2.748321	0.648532
N	2.110388	-4.818604	0.129658
C	2.594808	0.820869	0.988250
C	2.666540	-0.595344	-1.001906
C	2.691893	0.905807	-1.298296
C	1.367327	1.570327	1.530392
C	3.672303	0.740778	2.060349
C	4.060066	-1.181231	-1.224227
C	1.637049	-1.272380	-1.897170
C	0.118255	1.574801	0.659444
C	1.647982	-1.430356	1.190267
C	-1.076395	2.195385	1.387262
C	-2.324096	2.135426	0.553820
C	0.383157	-3.421053	0.420423
C	2.562620	-3.653742	0.480014
C	-2.669891	3.172047	-0.306210
C	-3.139594	1.007997	0.580075
C	0.752923	-4.685097	0.076698
C	-3.791179	3.093800	-1.117468
C	-4.264376	0.910527	-0.222805
C	-4.583309	1.958466	-1.071366
H	3.387912	1.152400	-2.101823
H	1.695216	1.255714	-1.595460
H	1.698389	2.601396	1.688412
H	1.116741	1.175225	2.513475
H	4.564695	0.246495	1.677581
H	3.316585	0.196995	2.933068
H	3.952753	1.744373	2.380688
H	4.809718	-0.675457	-0.616043
H	4.345906	-1.062030	-2.270257
H	4.097630	-2.245682	-1.008780
H	0.622924	-0.952846	-1.653919
H	1.831870	-0.980402	-2.930906
H	1.678396	-2.358425	-1.861632
H	0.290449	2.132841	-0.264024
H	-0.153019	0.558405	0.361812
H	-0.848430	3.232173	1.649251
H	-1.235625	1.665868	2.330416
H	-0.577211	-2.943344	0.508238
H	3.594620	-3.409959	0.675315
H	-2.056014	4.064219	-0.343925
H	-2.895642	0.188825	1.246618
H	0.113487	-5.507302	-0.201508
H	-4.049213	3.910484	-1.777474
H	-4.890643	0.029785	-0.185812

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	1.728847
O2	C7	1.407946
O2	C9	1.397784
O3	C15	1.206533
N4	C7	1.488439
N4	C8	1.481050
N4	C15	1.347248
N5	C15	1.427825
N5	C18	1.372527
N5	C19	1.363204
N6	C22	1.365042
N6	C19	1.297754
C7	C10	1.536982
C7	C11	1.522106
C8	C9	1.530341
C8	C12	1.527941
C8	C13	1.523065
C9	H27	1.097318
C9	H26	1.091286
C10	C14	1.522745
C10	H28	1.094384
C10	H29	1.088738
C11	H32	1.090171
C11	H30	1.089583
C11	H31	1.088060
C12	H34	1.090913
C12	H33	1.089804
C12	H35	1.086685
C13	H37	1.091703
C13	H36	1.090744
C13	H38	1.087413
C14	C16	1.530370
C14	H40	1.093268
C14	H39	1.092636
C16	C17	1.501659
C16	H41	1.093406
C16	H42	1.093289
C17	C21	1.391698
C17	C20	1.390615
C18	C22	1.361132
C18	H43	1.076208
C19	H44	1.078238
C20	C23	1.386199
C20	H45	1.083623
C21	C24	1.385370
C21	H46	1.083898
C22	H47	1.078099
C23	C25	1.385128
C23	H48	1.081278
C24	C25	1.385623
C24	H49	1.081335

Total SCF energy

	Value	Units
Total Energy	-1513.49232865	Eh
Nuclear Repulsion	2396.30954914	Eh
Electronic Energy	-3909.80187779	Eh
One Electron Energy	-6829.11575045	Eh
Two Electron Energy	2919.31387266	Eh
Potential Energy	-3021.69043061	Eh
Kinetic Energy	1508.19810196	Eh
Virial Ratio	2.00351030
Dispersion correction	-0.028752202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.48719	-30.71784	0.76935
y	0.82409	0.32587	1.14996
z	3.88920	-4.43233	-0.54314
μ [Debye]			3.77807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49232865	Eh
Final Single Point Energy	-1513.52108085
Nuclear Repulsion	2396.30954914	Eh
Dispersion correction	-0.028752202	Eh

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