oxpoconazole_CONF50_gas

Title:	oxpoconazole_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435842
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_CONF50_gas
Cl	-4.440950	1.239802	-2.617704
O	1.596058	1.409266	-0.647837
O	1.945967	-1.263754	2.468691
N	1.706809	-0.626505	0.300935
N	1.886217	-2.895705	0.897174
N	1.380972	-5.040880	0.957605
C	1.789141	0.829542	0.615690
C	1.137843	-0.824258	-1.057318
C	0.664796	0.611318	-1.322493
C	0.666014	1.258088	1.576328
C	3.165676	1.235708	1.106266
C	2.196894	-1.198477	-2.093043
C	-0.045787	-1.780880	-1.113336
C	0.460535	2.772126	1.648561
C	1.847989	-1.526431	1.294528
C	-0.999552	3.141212	1.943520
C	-1.916177	2.702581	0.834951
C	2.818637	-3.538512	0.119092
C	1.064683	-3.861444	1.396037
C	-1.880561	3.340102	-0.403078
C	-2.767732	1.612502	0.980157
C	2.481452	-4.856631	0.170935
C	-2.654766	2.903084	-1.464601
C	-3.548040	1.155682	-0.072481
C	-3.482478	1.803641	-1.294022
H	0.683694	0.864207	-2.382832
H	-0.358615	0.769518	-0.956063
H	0.866930	0.860742	2.569166
H	-0.259942	0.778892	1.247787
H	3.222491	2.321208	1.189891
H	3.934424	0.911561	0.405349
H	3.377368	0.811107	2.084280
H	3.049467	-0.520765	-2.049747
H	1.767505	-1.133410	-3.093980
H	2.550541	-2.218373	-1.967398
H	0.246497	-2.827942	-1.065535
H	-0.762300	-1.578296	-0.316148
H	-0.567735	-1.638429	-2.061407
H	1.098435	3.204323	2.423207
H	0.754093	3.246011	0.709880
H	-1.074802	4.222832	2.081036
H	-1.314045	2.688297	2.887216
H	3.644909	-3.022265	-0.335835
H	0.247345	-3.626647	2.059997
H	-1.229029	4.193929	-0.546854
H	-2.822833	1.100900	1.933739
H	2.981670	-5.684180	-0.305928
H	-2.615398	3.411288	-2.418273
H	-4.201373	0.304038	0.058783

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	1.728791
O2	C7	1.403518
O2	C9	1.399689
O3	C15	1.207169
N4	C8	1.485826
N4	C7	1.491952
N4	C15	1.347971
N5	C15	1.426276
N5	C19	1.362510
N5	C18	1.374052
N6	C22	1.365230
N6	C19	1.297432
C7	C11	1.516735
C7	C10	1.538795
C8	C12	1.527860
C8	C13	1.522906
C8	C9	1.534591
C9	H26	1.090243
C9	H27	1.098485
C10	C14	1.529624
C10	H29	1.093143
C10	H28	1.088108
C11	H30	1.090198
C11	H32	1.087019
C11	H31	1.089646
C12	H34	1.091093
C12	H35	1.086757
C12	H33	1.089977
C13	H37	1.090844
C13	H36	1.088142
C13	H38	1.091586
C14	C16	1.534627
C14	H40	1.091726
C14	H39	1.092606
C16	C17	1.503836
C16	H41	1.092920
C16	H42	1.092978
C17	C21	1.390864
C17	C20	1.392989
C18	C22	1.361550
C18	H43	1.075265
C19	H44	1.078895
C20	H45	1.083599
C20	C23	1.384633
C21	H46	1.083555
C21	C24	1.387664
C22	H47	1.078171
C23	H48	1.081347
C23	C25	1.386715
C24	H49	1.081375
C24	C25	1.384309

Total SCF energy

	Value	Units
Total Energy	-1513.49196221	Eh
Nuclear Repulsion	2473.66688792	Eh
Electronic Energy	-3987.15885013	Eh
One Electron Energy	-6983.98610444	Eh
Two Electron Energy	2996.82725431	Eh
Potential Energy	-3021.68962190	Eh
Kinetic Energy	1508.19765970	Eh
Virial Ratio	2.00351035
Dispersion correction	-0.031079502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.78180	-18.58073	0.20107
y	5.07910	-3.60998	1.46912
z	5.38739	-6.09585	-0.70846
μ [Debye]			4.17711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49196221	Eh
Final Single Point Energy	-1513.52304171
Nuclear Repulsion	2473.66688792	Eh
Dispersion correction	-0.031079502	Eh

Report data

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