epoxiconazole_RS_CONF3_gas

Title:	epoxiconazole_RS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209714
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF3_gas
Cl	-1.545598	-0.254657	2.434484
F	5.569941	-0.894935	0.386070
O	0.183602	2.293637	-0.709288
N	-0.385094	-1.269358	-1.498789
N	-1.242630	-1.746249	-0.593403
N	0.024869	-3.401243	-1.419464
C	0.381846	0.898028	-0.647377
C	-0.392561	1.606396	0.381479
C	-0.310683	0.140551	-1.766742
C	1.767793	0.442970	-0.340146
C	-1.873236	1.554143	0.455215
C	1.979055	-0.665650	0.472894
C	2.860872	1.098101	-0.894700
C	-2.501703	0.721749	1.375270
C	-2.667701	2.339969	-0.371545
C	3.262268	-1.125296	0.721639
C	4.150472	0.651536	-0.652918
C	0.371518	-2.269121	-1.974577
C	-3.880974	0.657219	1.466001
C	-4.050193	2.284684	-0.291621
C	4.329032	-0.458250	0.150555
C	-4.655980	1.441460	0.626119
C	-0.964424	-3.027264	-0.581009
H	0.113731	1.769017	1.332288
H	0.255573	0.279103	-2.689831
H	-1.318890	0.519622	-1.931969
H	1.135164	-1.169718	0.927888
H	2.710004	1.973415	-1.513243
H	-2.190848	3.003407	-1.080702
H	3.432913	-1.987197	1.352115
H	5.006177	1.159021	-1.077345
H	1.149306	-2.123492	-2.708421
H	-4.342859	-0.004347	2.185487
H	-4.652266	2.903141	-0.943334
H	-5.734280	1.390804	0.694261
H	-1.498789	-3.718402	0.051692

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	C14	1.729000
F2	C21	1.336419
O3	C8	1.412104
O3	C7	1.410978
N4	C9	1.437073
N4	C18	1.341030
N4	N5	1.335109
N5	C23	1.310935
N6	C23	1.349655
N6	C18	1.307676
C7	C9	1.518666
C7	C10	1.490744
C7	C8	1.469706
C8	C11	1.483430
C8	H24	1.089410
C9	H25	1.091758
C9	H26	1.089714
C10	C12	1.390936
C10	C13	1.389802
C11	C14	1.390810
C11	C15	1.390046
C12	C16	1.385563
C12	H27	1.083169
C13	C17	1.385982
C13	H28	1.082373
C14	C19	1.383757
C15	C20	1.385903
C15	H29	1.081870
C16	C21	1.381692
C16	H30	1.081431
C17	C21	1.381694
C17	H31	1.081624
C18	H32	1.079208
C19	C22	1.386027
C19	H33	1.081049
C20	C22	1.385731
C20	H34	1.081532
C22	H35	1.081638
C23	H36	1.078670

Total SCF energy

	Value	Units
Total Energy	-1455.20468432	Eh
Nuclear Repulsion	2051.28387696	Eh
Electronic Energy	-3506.48856128	Eh
One Electron Energy	-6067.41730642	Eh
Two Electron Energy	2560.92874514	Eh
Potential Energy	-2905.74869270	Eh
Kinetic Energy	1450.54400838	Eh
Virial Ratio	2.00321305
Dispersion correction	-0.020993400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.63529	8.00819	-0.62710
y	4.90568	-4.04635	0.85934
z	-8.87894	8.33952	-0.53942
μ [Debye]			3.03177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20468432	Eh
Final Single Point Energy	-1455.22567772
Nuclear Repulsion	2051.28387696	Eh
Dispersion correction	-0.020993400	Eh

Report data

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