oxpoconazole_CONF245_gas

Title:	oxpoconazole_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435865
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF245_gas
Cl	-5.570203	3.119168	1.797028
O	2.101978	1.374865	0.772902
O	3.843205	-2.456104	-0.585225
N	2.566074	-0.601277	-0.239666
N	1.630823	-2.757483	-0.183969
N	-0.246001	-3.788073	-0.717835
C	1.593547	0.064104	0.684048
C	3.655422	0.332723	-0.594816
C	2.930573	1.645822	-0.323222
C	0.147819	0.111950	0.182326
C	1.637349	-0.534107	2.085256
C	4.877330	0.215161	0.319511
C	4.049737	0.220480	-2.060144
C	-0.065870	0.660264	-1.221734
C	2.785218	-1.934332	-0.341099
C	-1.494888	0.432605	-1.726159
C	-2.533478	1.092332	-0.862680
C	1.560861	-3.879763	0.607128
C	0.522451	-2.777839	-0.980460
C	-2.708419	2.473064	-0.896520
C	-3.322854	0.354537	0.012308
C	0.384749	-4.478619	0.279916
C	-3.636493	3.103414	-0.085110
C	-4.257392	0.967631	0.833417
C	-4.407685	2.342738	0.780106
H	3.618167	2.448260	-0.051471
H	2.360899	1.970603	-1.203287
H	-0.397751	0.736105	0.894873
H	-0.300678	-0.879037	0.269818
H	1.075370	0.102942	2.768072
H	2.661419	-0.601299	2.451869
H	1.187493	-1.524779	2.116409
H	5.601074	0.987322	0.053347
H	5.368176	-0.748790	0.221186
H	4.609124	0.365250	1.365693
H	4.698621	1.056360	-2.327776
H	4.593419	-0.697601	-2.270186
H	3.171780	0.261067	-2.706796
H	0.150218	1.731417	-1.239135
H	0.630742	0.196584	-1.927341
H	-1.696248	-0.640906	-1.781153
H	-1.573460	0.811044	-2.748572
H	2.332627	-4.131032	1.313683
H	0.358882	-2.042341	-1.752331
H	-2.112019	3.073209	-1.574029
H	-3.211197	-0.722406	0.055294
H	-0.041773	-5.372042	0.706579
H	-3.763470	4.176380	-0.126655
H	-4.864837	0.378549	1.506519

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	1.728705
O2	C9	1.400527
O2	C7	1.408720
O3	C15	1.204649
N4	C15	1.354750
N4	C7	1.497260
N4	C8	1.478231
N5	C18	1.374861
N5	C15	1.426498
N5	C19	1.365028
N6	C19	1.296172
N6	C22	1.367555
C7	C11	1.524191
C7	C10	1.531060
C8	C9	1.524270
C8	C13	1.521601
C8	C12	1.530645
C9	H26	1.091119
C9	H27	1.097509
C10	C14	1.522398
C10	H29	1.091265
C10	H28	1.093133
C11	H30	1.089903
C11	H31	1.089789
C11	H32	1.088472
C12	H35	1.090393
C12	H33	1.091275
C12	H34	1.086186
C13	H36	1.091500
C13	H38	1.091153
C13	H37	1.087465
C14	H40	1.094600
C14	H39	1.092870
C14	C16	1.532438
C16	H41	1.093616
C16	H42	1.093032
C16	C17	1.503165
C17	C20	1.392182
C17	C21	1.390345
C18	H43	1.076094
C18	C22	1.359756
C19	H44	1.078655
C20	H45	1.083921
C20	C23	1.384575
C21	H46	1.083569
C21	C24	1.386891
C22	H47	1.078038
C23	H48	1.081252
C23	C25	1.386349
C24	C25	1.384323
C24	H49	1.081237

Total SCF energy

	Value	Units
Total Energy	-1513.49159447	Eh
Nuclear Repulsion	2420.75081689	Eh
Electronic Energy	-3934.24241136	Eh
One Electron Energy	-6878.08585864	Eh
Two Electron Energy	2943.84344727	Eh
Potential Energy	-3021.68477765	Eh
Kinetic Energy	1508.19318318	Eh
Virial Ratio	2.00351309
Dispersion correction	-0.029896509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.63245	-29.69538	0.93707
y	-3.31045	4.26973	0.95928
z	-8.32166	8.23890	-0.08276
μ [Debye]			3.41508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49159447	Eh
Final Single Point Energy	-1513.52149098
Nuclear Repulsion	2420.75081689	Eh
Dispersion correction	-0.029896509	Eh

Report data

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