oxpoconazole_CONF33_gas

Title:	oxpoconazole_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212296
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_CONF33_gas
Cl	-4.794868	-0.611763	1.942637
O	2.628961	1.533587	0.753845
O	2.724664	-2.701723	-0.425416
N	2.418891	-0.451046	-0.302626
N	0.624418	-1.903096	-0.750307
N	-1.238415	-1.985809	-1.929941
C	1.623241	0.697970	0.237306
C	3.864715	-0.149561	-0.223035
C	3.772525	1.362831	-0.035866
C	0.848120	1.434869	-0.862184
C	0.722559	0.298854	1.395948
C	4.538694	-0.780272	0.997015
C	4.596887	-0.504849	-1.508401
C	0.370177	2.835769	-0.458146
C	2.013185	-1.729565	-0.465369
C	-1.059287	3.129318	-0.933699
C	-2.058904	2.234094	-0.255544
C	-0.209200	-2.784569	-0.105403
C	-0.046849	-1.477430	-1.859180
C	-2.439229	2.477189	1.062478
C	-2.563569	1.099228	-0.880415
C	-1.357338	-2.794568	-0.833474
C	-3.282834	1.614927	1.741572
C	-3.402663	0.217912	-0.214726
C	-3.755586	0.481587	1.096498
H	4.632211	1.773711	0.493911
H	3.688050	1.879297	-1.003315
H	-0.012586	0.823782	-1.126954
H	1.461788	1.500490	-1.765089
H	1.271264	-0.299666	2.123288
H	-0.152967	-0.254457	1.063902
H	0.360424	1.190087	1.906078
H	4.035788	-0.490795	1.919988
H	5.571776	-0.433754	1.060045
H	4.553920	-1.864438	0.935934
H	5.603432	-0.083888	-1.485124
H	4.692973	-1.580139	-1.638829
H	4.083027	-0.094697	-2.378869
H	0.407221	2.968148	0.624800
H	1.047376	3.590208	-0.863008
H	-1.122905	3.008682	-2.018394
H	-1.295721	4.176025	-0.727072
H	0.083492	-3.294201	0.795859
H	0.409119	-0.827144	-2.588932
H	-2.067446	3.358086	1.573370
H	-2.295030	0.876827	-1.905798
H	-2.263485	-3.341253	-0.627980
H	-3.570037	1.818851	2.763911
H	-3.764953	-0.666983	-0.718257

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	1.729587
O2	C7	1.405895
O2	C9	1.400193
O3	C15	1.205359
N4	C7	1.498273
N4	C8	1.479066
N4	C15	1.351182
N5	C15	1.428277
N5	C18	1.373978
N5	C19	1.364328
N6	C22	1.367653
N6	C19	1.297415
C7	C10	1.533855
C7	C11	1.520846
C8	C12	1.529891
C8	C9	1.526716
C8	C13	1.521339
C9	H27	1.099923
C9	H26	1.090205
C10	C14	1.534339
C10	H29	1.093678
C10	H28	1.088276
C11	H30	1.090104
C11	H32	1.088885
C11	H31	1.087637
C12	H34	1.091470
C12	H33	1.090225
C12	H35	1.085992
C13	H36	1.091276
C13	H38	1.090867
C13	H37	1.087425
C14	C16	1.534825
C14	H40	1.091646
C14	H39	1.091636
C16	C17	1.503514
C16	H41	1.093235
C16	H42	1.092791
C17	C20	1.393171
C17	C21	1.390349
C18	C22	1.359562
C18	H43	1.075949
C19	H44	1.078572
C20	C23	1.384317
C20	H45	1.084072
C21	C24	1.387061
C21	H46	1.083045
C22	H47	1.078051
C23	C25	1.387110
C23	H48	1.081318
C24	C25	1.383253
C24	H49	1.080665

Total SCF energy

	Value	Units
Total Energy	-1513.49033443	Eh
Nuclear Repulsion	2514.08868804	Eh
Electronic Energy	-4027.57902246	Eh
One Electron Energy	-7065.23425392	Eh
Two Electron Energy	3037.65523146	Eh
Potential Energy	-3021.68760196	Eh
Kinetic Energy	1508.19726753	Eh
Virial Ratio	2.00350953
Dispersion correction	-0.032881502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.74664	-29.43564	1.31100
y	13.38668	-11.87441	1.51227
z	-6.18621	6.31050	0.12429
μ [Debye]			5.09700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49033443	Eh
Final Single Point Energy	-1513.52321593
Nuclear Repulsion	2514.08868804	Eh
Dispersion correction	-0.032881502	Eh

Report data

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