tetraconazole_CONF63_gas

Title:	tetraconazole_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206238
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF63_gas
Cl	-1.436397	1.300448	-2.951554
Cl	-5.060604	2.786444	0.679893
F	3.801385	0.715105	1.540203
F	3.193237	-1.349138	1.703403
F	5.101452	0.162793	-0.818400
F	4.439636	-1.916662	-0.686679
O	2.481333	-0.147818	-0.039860
N	-0.645022	-2.075492	0.019788
N	-1.976334	-2.161659	0.086040
N	-1.037810	-3.275669	1.790292
C	0.214446	0.171020	-0.627328
C	0.000627	-1.303309	-1.010422
C	1.245022	0.347408	0.479135
C	-1.091575	0.845857	-0.294405
C	-1.911168	1.378713	-1.287596
C	-1.563322	0.924677	1.012675
C	3.490898	-0.374554	0.801196
C	-3.127511	1.976304	-1.002715
C	-2.773112	1.515769	1.329585
C	-0.099868	-2.747015	1.047285
C	-3.549704	2.042575	0.313093
C	4.736421	-0.814843	0.029714
C	-2.166552	-2.888515	1.159675
H	0.633320	0.650297	-1.516525
H	-0.622319	-1.362861	-1.900782
H	0.956788	-1.769614	-1.247673
H	1.340648	1.406155	0.731397
H	0.968246	-0.195442	1.386558
H	-0.983933	0.502207	1.822881
H	-3.736372	2.380965	-1.798290
H	-3.109159	1.557844	2.355673
H	0.965558	-2.827988	1.202024
H	5.564221	-1.035836	0.708791
H	-3.155637	-3.155990	1.496437

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	1.732134
Cl2	C21	1.723572
F3	C17	1.352734
F4	C17	1.361027
F5	C22	1.344737
F6	C22	1.347333
O7	C13	1.429360
O7	C17	1.333419
N8	C12	1.440299
N8	C20	1.343088
N8	N9	1.335742
N9	C23	1.310418
N10	C23	1.349676
N10	C20	1.308155
C11	C12	1.538222
C11	C13	1.522321
C11	C14	1.507293
C11	H24	1.093542
C12	H26	1.089941
C12	H25	1.088278
C13	H28	1.093027
C13	H27	1.092578
C14	C15	1.393591
C14	C16	1.391839
C15	C18	1.384833
C16	C19	1.383262
C16	H29	1.081946
C17	C22	1.529826
C18	C21	1.383470
C18	H30	1.080464
C19	C21	1.383429
C19	H31	1.080534
C20	H32	1.079645
C22	H33	1.093269
C23	H34	1.078536

Total SCF energy

	Value	Units
Total Energy	-2061.41587169	Eh
Nuclear Repulsion	2332.72509236	Eh
Electronic Energy	-4394.14096406	Eh
One Electron Energy	-7477.01736173	Eh
Two Electron Energy	3082.87639767	Eh
Potential Energy	-4117.26897722	Eh
Kinetic Energy	2055.85310553	Eh
Virial Ratio	2.00270582
Dispersion correction	-0.019313037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.60302	8.37103	0.76801
y	-6.93888	7.43446	0.49558
z	4.43397	-4.42434	0.00963
μ [Debye]			2.32339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41587169	Eh
Final Single Point Energy	-2061.43518473
Nuclear Repulsion	2332.72509236	Eh
Dispersion correction	-0.019313037	Eh

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