oxpoconazole_CONF5_gas

Title:	oxpoconazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212261
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_CONF5_gas
Cl	-4.535476	-1.265303	0.310992
O	3.357666	1.624815	0.411089
O	0.312683	-0.803433	1.761814
N	1.876699	-0.053579	0.282612
N	0.321594	-1.708492	-0.312582
N	-0.740047	-2.350058	-2.138751
C	2.253389	1.121084	1.114802
C	3.012371	-0.452649	-0.588755
C	4.077865	0.517976	-0.046204
C	1.151673	2.174008	1.127962
C	2.663311	0.754547	2.544566
C	3.444707	-1.897996	-0.375206
C	2.804252	-0.174015	-2.076754
C	0.759571	2.730716	-0.236581
C	0.836352	-0.831044	0.676233
C	-0.663273	3.307795	-0.246856
C	-1.700106	2.227147	-0.110429
C	-0.167319	-2.970583	-0.060540
C	-0.084036	-1.385121	-1.576909
C	-2.032041	1.433118	-1.204947
C	-2.295206	1.930209	1.111022
C	-0.787858	-3.352519	-1.206686
C	-2.902493	0.362147	-1.089247
C	-3.169475	0.863181	1.248761
C	-3.462096	0.078665	0.146394
H	4.662235	0.047295	0.755679
H	4.773414	0.843157	-0.819885
H	1.479922	2.991475	1.776695
H	0.287646	1.730666	1.625224
H	3.331249	-0.106768	2.579267
H	1.802093	0.522636	3.163306
H	3.187201	1.604415	2.983413
H	3.562479	-2.127499	0.684774
H	4.408163	-2.066316	-0.859579
H	2.742197	-2.610347	-0.805187
H	2.433435	0.837032	-2.246651
H	3.759803	-0.266332	-2.595435
H	2.126282	-0.882431	-2.545760
H	1.469533	3.500129	-0.543848
H	0.811785	1.945673	-0.995311
H	-0.819261	3.852417	-1.181254
H	-0.772966	4.041802	0.556128
H	-0.024348	-3.460654	0.886317
H	0.087665	-0.408080	-1.995631
H	-1.597298	1.650604	-2.174568
H	-2.068659	2.536264	1.980109
H	-1.273654	-4.292549	-1.413420
H	-3.127776	-0.257874	-1.945721
H	-3.611142	0.638307	2.209567

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	1.727856
O2	C7	1.402991
O2	C9	1.397461
O3	C15	1.205603
N4	C7	1.488042
N4	C8	1.486031
N4	C15	1.357097
N5	C15	1.418678
N5	C18	1.376748
N5	C19	1.366612
N6	C22	1.369657
N6	C19	1.295037
C7	C11	1.531865
C7	C10	1.524008
C8	C9	1.540049
C8	C13	1.528101
C8	C12	1.523662
C9	H26	1.098201
C9	H27	1.090006
C10	C14	1.525007
C10	H28	1.094008
C10	H29	1.091038
C11	H32	1.090561
C11	H30	1.090509
C11	H31	1.085504
C12	H34	1.091419
C12	H33	1.090917
C12	H35	1.088966
C13	H37	1.091160
C13	H36	1.090223
C13	H38	1.086951
C14	C16	1.535451
C14	H40	1.093019
C14	H39	1.091080
C16	C17	1.503807
C16	H42	1.093427
C16	H41	1.092724
C17	C20	1.392348
C17	C21	1.390776
C18	C22	1.358158
C18	H43	1.075708
C19	H44	1.076763
C20	C23	1.384938
C20	H45	1.084650
C21	C24	1.386314
C21	H46	1.083484
C22	H47	1.078143
C23	C25	1.385758
C23	H48	1.081076
C24	C25	1.384307
C24	H49	1.081104

Total SCF energy

	Value	Units
Total Energy	-1513.49039711	Eh
Nuclear Repulsion	2575.38622333	Eh
Electronic Energy	-4088.87662043	Eh
One Electron Energy	-7188.30349297	Eh
Two Electron Energy	3099.42687253	Eh
Potential Energy	-3021.68827979	Eh
Kinetic Energy	1508.19788269	Eh
Virial Ratio	2.00350916
Dispersion correction	-0.034053573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.59248	-30.65507	1.93741
y	11.41368	-10.81219	0.60149
z	-1.51308	1.64996	0.13689
μ [Debye]			5.16810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49039711	Eh
Final Single Point Energy	-1513.52445068
Nuclear Repulsion	2575.38622333	Eh
Dispersion correction	-0.034053573	Eh

Report data

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