oxpoconazole_CONF135_gas

Title:	oxpoconazole_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212411
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_CONF135_gas
Cl	-5.945300	1.674718	-1.979137
O	2.884956	1.681264	0.050951
O	1.967362	-1.624199	2.330510
N	2.336246	-0.470160	0.410039
N	1.587879	-2.698379	0.369306
N	1.479304	-4.828401	-0.188942
C	2.565942	0.821121	1.114001
C	2.838821	-0.400401	-0.984229
C	3.600386	0.929514	-0.885167
C	1.305823	1.352262	1.792521
C	3.732759	0.758677	2.100635
C	3.794452	-1.528656	-1.350927
C	1.733898	-0.265813	-2.031023
C	0.071295	1.405525	0.905934
C	1.984035	-1.557233	1.125643
C	-1.148992	1.958548	1.644211
C	-2.375340	1.913064	0.778525
C	0.502351	-2.829143	-0.464742
C	2.115316	-3.946355	0.518133
C	-3.156912	0.763281	0.715936
C	-2.727129	2.987620	-0.030991
C	0.463207	-4.148416	-0.797396
C	-4.253950	0.680280	-0.126106
C	-3.821204	2.924483	-0.879785
C	-4.578923	1.765877	-0.923469
H	4.640152	0.762502	-0.571654
H	3.618371	1.467679	-1.833238
H	1.542431	2.356750	2.157271
H	1.102522	0.749002	2.678721
H	3.960821	1.770042	2.438017
H	4.633290	0.349109	1.641192
H	3.497381	0.151258	2.968878
H	4.529533	-1.703278	-0.563926
H	4.340295	-1.254351	-2.255569
H	3.282877	-2.465656	-1.562480
H	1.027630	0.521189	-1.769130
H	2.178986	-0.008955	-2.993528
H	1.187849	-1.194140	-2.175145
H	0.263057	2.019102	0.022681
H	-0.173469	0.404975	0.539277
H	-0.951939	2.985333	1.964063
H	-1.317026	1.378958	2.556270
H	-0.153942	-2.007777	-0.692674
H	2.972520	-4.131079	1.146715
H	-2.908489	-0.086839	1.340743
H	-2.138334	3.896728	0.000448
H	-0.251498	-4.646809	-1.432433
H	-4.853414	-0.219026	-0.159712
H	-4.083869	3.769953	-1.500514

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	1.729084
O2	C7	1.404169
O2	C9	1.397600
O3	C15	1.206842
N4	C7	1.488533
N4	C8	1.483722
N4	C15	1.348284
N5	C15	1.425202
N5	C18	1.375175
N5	C19	1.363005
N6	C22	1.365668
N6	C19	1.297101
C7	C11	1.529316
C7	C10	1.526565
C8	C9	1.535731
C8	C13	1.527988
C8	C12	1.523370
C9	H26	1.098771
C9	H27	1.090314
C10	C14	1.520833
C10	H28	1.094542
C10	H29	1.091148
C11	H31	1.090775
C11	H30	1.090274
C11	H32	1.085452
C12	H34	1.091588
C12	H33	1.090966
C12	H35	1.088316
C13	H37	1.091098
C13	H36	1.089392
C13	H38	1.086615
C14	C16	1.529702
C14	H40	1.093365
C14	H39	1.092422
C16	C17	1.501802
C16	H42	1.093623
C16	H41	1.093354
C17	C20	1.391680
C17	C21	1.390591
C18	C22	1.361129
C18	H43	1.075786
C19	H44	1.078905
C20	C23	1.385430
C20	H45	1.083883
C21	C24	1.386159
C21	H46	1.083580
C22	H47	1.078179
C23	C25	1.385610
C23	H48	1.081313
C24	C25	1.385068
C24	H49	1.081257

Total SCF energy

	Value	Units
Total Energy	-1513.49409906	Eh
Nuclear Repulsion	2398.94700607	Eh
Electronic Energy	-3912.44110513	Eh
One Electron Energy	-6834.45337307	Eh
Two Electron Energy	2922.01226794	Eh
Potential Energy	-3021.69715364	Eh
Kinetic Energy	1508.20305458	Eh
Virial Ratio	2.00350818
Dispersion correction	-0.028727691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.39536	-31.22786	1.16750
y	2.49413	-1.11343	1.38070
z	4.23460	-4.72092	-0.48632
μ [Debye]			4.75927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49409906	Eh
Final Single Point Energy	-1513.52282675
Nuclear Repulsion	2398.94700607	Eh
Dispersion correction	-0.028727691	Eh

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