tetraconazole_CONF28_gas

Title:	tetraconazole_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433322
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF28_gas
Cl	-1.361919	1.060184	-3.052819
Cl	-4.958154	2.850830	0.467288
F	4.005015	0.881246	1.229515
F	3.332992	-1.081326	1.820029
F	5.133017	-0.169750	-1.044800
F	4.418283	-2.155314	-0.477042
O	2.561263	-0.200407	-0.083755
N	-0.765169	-1.989863	0.178105
N	-0.251569	-2.216870	1.390706
N	-2.429493	-2.744783	1.355665
C	0.293382	0.101671	-0.644917
C	0.019041	-1.395249	-0.872800
C	1.348505	0.357928	0.424510
C	-0.997137	0.828244	-0.367448
C	-1.821642	1.281583	-1.396458
C	-1.461854	1.014175	0.932692
C	3.607426	-0.318218	0.736225
C	-3.034742	1.905706	-1.153837
C	-2.669411	1.631630	1.206282
C	-2.068400	-2.301416	0.178740
C	-3.450250	2.078568	0.154756
C	4.788210	-0.950095	-0.003194
C	-1.284021	-2.671853	2.061230
H	0.710519	0.477489	-1.582920
H	-0.537479	-1.517382	-1.801893
H	0.953526	-1.946039	-0.974383
H	1.463840	1.434603	0.574541
H	1.087073	-0.110785	1.373611
H	-0.875453	0.655924	1.768167
H	-3.646001	2.249280	-1.976031
H	-3.001146	1.754609	2.227244
H	-2.700129	-2.191939	-0.689554
H	5.648837	-1.070280	0.660536
H	-1.203487	-2.967683	3.095518

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	C15	1.733175
Cl2	C21	1.722742
F3	C17	1.356512
F4	C17	1.353617
F5	C22	1.346393
F6	C22	1.346822
O7	C13	1.428584
O7	C17	1.334430
N8	C20	1.339954
N8	C12	1.439775
N8	N9	1.336308
N9	C23	1.312467
N10	C23	1.347311
N10	C20	1.308478
C11	C13	1.524017
C11	H24	1.093203
C11	C12	1.538819
C11	C14	1.506764
C12	H25	1.089883
C12	H26	1.089473
C13	H27	1.093179
C13	H28	1.090335
C14	C16	1.393161
C14	C15	1.394341
C15	C18	1.385643
C16	C19	1.383581
C16	H29	1.081771
C17	C22	1.529791
C18	C21	1.383815
C18	H30	1.080594
C19	C21	1.383897
C19	H31	1.080525
C20	H32	1.079352
C22	H33	1.093463
C23	H34	1.078774

Total SCF energy

	Value	Units
Total Energy	-2061.41737879	Eh
Nuclear Repulsion	2334.43255163	Eh
Electronic Energy	-4395.84993042	Eh
One Electron Energy	-7480.76265511	Eh
Two Electron Energy	3084.91272469	Eh
Potential Energy	-4117.27588610	Eh
Kinetic Energy	2055.85850731	Eh
Virial Ratio	2.00270392
Dispersion correction	-0.019237009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.18647	9.37807	0.19160
y	-6.04319	6.48706	0.44388
z	4.63494	-4.88988	-0.25494
μ [Debye]			1.38925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41737879	Eh
Final Single Point Energy	-2061.4366158
Nuclear Repulsion	2334.43255163	Eh
Dispersion correction	-0.019237009	Eh

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