oxpoconazole_CONF343_gas

Title:	oxpoconazole_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435857
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_CONF343_gas
Cl	-5.917885	2.550084	-2.157841
O	2.875274	1.433343	0.865620
O	1.927443	-2.099765	-1.596807
N	2.654788	-0.617683	-0.038229
N	1.413045	-2.525414	0.569913
N	-0.183429	-3.666053	1.574684
C	2.488417	0.135957	1.241566
C	3.387307	0.206402	-1.026905
C	3.884757	1.313424	-0.097597
C	1.053479	0.223196	1.757338
C	3.422292	-0.366475	2.344742
C	4.551130	-0.542758	-1.660206
C	2.467573	0.806494	-2.091947
C	0.022350	0.722658	0.755688
C	2.019503	-1.734276	-0.451325
C	-1.379583	0.682101	1.345674
C	-2.485932	1.160269	0.439515
C	2.009801	-3.201618	1.606337
C	0.094722	-2.871329	0.587024
C	-3.793700	1.186764	0.922331
C	-2.272112	1.575805	-0.869081
C	1.003537	-3.892857	2.209659
C	-4.850541	1.609820	0.137335
C	-3.320347	2.003513	-1.673076
C	-4.605834	2.018728	-1.165205
H	4.853161	1.052961	0.351560
H	3.997878	2.268676	-0.610619
H	1.083026	0.906437	2.611775
H	0.749796	-0.740289	2.169112
H	3.034571	-1.258678	2.828422
H	3.513495	0.405681	3.108603
H	4.420246	-0.591415	1.968309
H	4.214968	-1.305996	-2.357883
H	5.173335	-1.017762	-0.900495
H	5.178474	0.158354	-2.213548
H	1.670896	1.396353	-1.638047
H	3.046344	1.472132	-2.734447
H	2.019944	0.043523	-2.722170
H	0.271931	1.741835	0.453038
H	0.045561	0.116829	-0.154726
H	-1.399357	1.278048	2.264061
H	-1.603521	-0.343365	1.659422
H	3.070687	-3.173251	1.780087
H	-0.604868	-2.491709	-0.142005
H	-3.992080	0.866586	1.938596
H	-1.275390	1.573565	-1.290298
H	1.074440	-4.552287	3.059730
H	-5.857061	1.621630	0.532151
H	-3.132488	2.321858	-2.689212

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	1.728914
O2	C7	1.405064
O2	C9	1.400437
O3	C15	1.205896
N4	C15	1.349450
N4	C7	1.494499
N4	C8	1.480939
N5	C18	1.373879
N5	C15	1.427101
N5	C19	1.363057
N6	C19	1.297855
N6	C22	1.365109
C7	C11	1.530215
C7	C10	1.527311
C8	C13	1.529816
C8	C9	1.528584
C8	C12	1.522102
C9	H27	1.090181
C9	H26	1.098813
C10	H28	1.094419
C10	H29	1.090910
C10	C14	1.521838
C11	H32	1.090051
C11	H30	1.086416
C11	H31	1.089966
C12	H33	1.087332
C12	H34	1.090839
C12	H35	1.091470
C13	H38	1.086130
C13	H37	1.091264
C13	H36	1.090254
C14	H40	1.093810
C14	C16	1.521560
C14	H39	1.092067
C16	C17	1.507905
C16	H42	1.095521
C16	H41	1.094979
C17	C21	1.389537
C17	C20	1.394299
C18	H43	1.075394
C18	C22	1.361755
C19	H44	1.079361
C20	C23	1.382790
C20	H45	1.083819
C21	C24	1.388574
C21	H46	1.082074
C22	H47	1.078191
C23	H48	1.081250
C23	C25	1.386974
C24	H49	1.081280
C24	C25	1.382259

Total SCF energy

	Value	Units
Total Energy	-1513.49231077	Eh
Nuclear Repulsion	2412.98605660	Eh
Electronic Energy	-3926.47836737	Eh
One Electron Energy	-6862.56669974	Eh
Two Electron Energy	2936.08833237	Eh
Potential Energy	-3021.68480273	Eh
Kinetic Energy	1508.19249196	Eh
Virial Ratio	2.00351402
Dispersion correction	-0.029564417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.01834	-33.95355	2.06480
y	-1.74500	2.65939	0.91439
z	9.69411	-8.91307	0.78105
μ [Debye]			6.07353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49231077	Eh
Final Single Point Energy	-1513.52187519
Nuclear Repulsion	2412.9860566	Eh
Dispersion correction	-0.029564417	Eh

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