tetraconazole_CONF67_gas

Title:	tetraconazole_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206236
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_CONF67_gas
Cl	-0.963106	0.781981	-2.938682
Cl	-5.047425	2.617083	-0.028039
F	3.261843	0.922584	-0.841125
F	3.878949	1.217633	1.203886
F	4.395589	-1.574861	-0.853139
F	5.036118	-1.295269	1.217988
O	2.476974	-0.454531	0.740653
N	-0.809050	-2.224478	0.482815
N	-0.453684	-2.387236	1.760683
N	-2.594303	-2.982373	1.465606
C	0.309875	-0.144107	-0.295132
C	0.092558	-1.654542	-0.484510
C	1.208378	0.186687	0.896506
C	-1.014825	0.571728	-0.226679
C	-1.669366	1.019142	-1.373999
C	-1.677780	0.763514	0.984207
C	3.519264	0.256964	0.317371
C	-2.902193	1.650090	-1.326113
C	-2.910780	1.386326	1.063107
C	-2.092971	-2.575186	0.327598
C	-3.514740	1.833508	-0.098975
C	4.722852	-0.656128	0.077420
C	-1.553944	-2.845173	2.310651
H	0.834661	0.194023	-1.190331
H	-0.337066	-1.830146	-1.470977
H	1.042902	-2.185896	-0.441542
H	1.309504	1.270082	0.994744
H	0.809581	-0.203423	1.830117
H	-1.232181	0.405974	1.902834
H	-3.376707	1.990701	-2.235213
H	-3.397808	1.514142	2.019149
H	-2.608464	-2.520467	-0.619120
H	5.588168	-0.083802	-0.268398
H	-1.602524	-3.097714	3.358341

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	1.732998
Cl2	C21	1.722831
F3	C17	1.360672
F4	C17	1.355790
F5	C22	1.348003
F6	C22	1.344445
O7	C13	1.429960
O7	C17	1.331075
N8	C12	1.439945
N8	C20	1.339978
N8	N9	1.336309
N9	C23	1.312533
N10	C23	1.347320
N10	C20	1.308510
C11	C12	1.537695
C11	C13	1.528638
C11	C14	1.507294
C11	H24	1.091381
C12	H25	1.090198
C12	H26	1.089650
C13	H27	1.092530
C13	H28	1.087591
C14	C15	1.394613
C14	C16	1.393749
C15	C18	1.385731
C16	C19	1.383622
C16	H29	1.081790
C17	C22	1.529685
C18	C21	1.383735
C18	H30	1.080575
C19	C21	1.383898
C19	H31	1.080532
C20	H32	1.079353
C22	H33	1.093581
C23	H34	1.078792

Total SCF energy

	Value	Units
Total Energy	-2061.41614692	Eh
Nuclear Repulsion	2340.79905646	Eh
Electronic Energy	-4402.21520338	Eh
One Electron Energy	-7493.38744338	Eh
Two Electron Energy	3091.17224000	Eh
Potential Energy	-4117.27357651	Eh
Kinetic Energy	2055.85742958	Eh
Virial Ratio	2.00270384
Dispersion correction	-0.019396956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.99974	10.25061	0.25087
y	-8.05016	8.65610	0.60594
z	6.95297	-7.49540	-0.54242
μ [Debye]			2.16325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41614692	Eh
Final Single Point Energy	-2061.43554388
Nuclear Repulsion	2340.79905646	Eh
Dispersion correction	-0.019396956	Eh

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