epoxiconazole_RR_CONF12_gas

Title:	epoxiconazole_RR_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209749
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_RR_CONF12_gas
Cl	0.630238	-1.675051	2.207709
F	-4.541144	2.764007	0.421557
O	0.712450	0.000316	-1.822367
N	2.982693	1.169271	-0.345673
N	3.676699	1.163869	-1.486184
N	4.856244	0.187595	0.152906
C	0.552386	0.715463	-0.623379
C	0.784682	-0.736123	-0.622421
C	1.651687	1.703188	-0.274288
C	-0.815441	1.247363	-0.352619
C	-0.325605	-1.672065	-0.318567
C	-1.268321	1.370031	0.956448
C	-1.643253	1.641005	-1.395690
C	-0.476002	-2.177912	0.966576
C	-1.237378	-2.065262	-1.289307
C	-2.526437	1.880909	1.227582
C	-2.904644	2.156591	-1.141218
C	3.701817	0.578715	0.622936
C	-1.495657	-3.055150	1.291099
C	-2.264048	-2.943346	-0.981818
C	-3.325652	2.269187	0.169093
C	-2.392121	-3.439304	0.306364
C	4.791353	0.568510	-1.141437
H	1.779273	-1.108291	-0.380077
H	1.483634	2.075508	0.737205
H	1.593660	2.559222	-0.947549
H	-0.644344	1.040617	1.778596
H	-1.307126	1.537647	-2.418824
H	-1.135925	-1.674023	-2.292307
H	-2.887242	1.968821	2.243285
H	-3.554471	2.464420	-1.949095
H	3.343786	0.461231	1.634703
H	-1.588208	-3.428947	2.301276
H	-2.965051	-3.240634	-1.749804
H	-3.191785	-4.124898	0.551955
H	5.591036	0.406178	-1.846555

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	1.736965
F2	C21	1.336415
O3	C8	1.409762
O3	C7	1.405215
N4	C9	1.435876
N4	C18	1.343168
N4	N5	1.335080
N5	C23	1.309869
N6	C23	1.350789
N6	C18	1.306371
C7	C9	1.518528
C7	C10	1.492374
C7	C8	1.470056
C8	C11	1.483594
C8	H24	1.089243
C9	H25	1.090863
C9	H26	1.090615
C10	C12	1.390613
C10	C13	1.388605
C11	C14	1.389278
C11	C15	1.388622
C12	C16	1.384690
C12	H27	1.083415
C13	C17	1.386251
C13	H28	1.081881
C14	C19	1.383676
C15	C20	1.385508
C15	H29	1.081374
C16	C21	1.381993
C16	H30	1.081463
C17	C21	1.380884
C17	H31	1.081526
C18	H32	1.079658
C19	C22	1.385974
C19	H33	1.081086
C20	C22	1.386286
C20	H34	1.081475
C22	H35	1.081581
C23	H36	1.078441

Total SCF energy

	Value	Units
Total Energy	-1455.20314013	Eh
Nuclear Repulsion	2035.10089383	Eh
Electronic Energy	-3490.30403396	Eh
One Electron Energy	-6034.54478552	Eh
Two Electron Energy	2544.24075155	Eh
Potential Energy	-2905.75100987	Eh
Kinetic Energy	1450.54786974	Eh
Virial Ratio	2.00320932
Dispersion correction	-0.020218259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32377	-1.60124	-1.27747
y	-1.41238	1.29292	-0.11945
z	-5.58309	6.01477	0.43169
μ [Debye]			3.44087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20314013	Eh
Final Single Point Energy	-1455.22335839
Nuclear Repulsion	2035.10089383	Eh
Dispersion correction	-0.020218259	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License