epoxiconazole_RS_CONF4_gas

Title:	epoxiconazole_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209713
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_CONF4_gas
Cl	-1.612218	-0.155839	2.412225
F	5.548116	-0.917901	0.580822
O	0.210717	2.243123	-0.797288
N	-0.350564	-1.348598	-1.448784
N	-1.221852	-1.785153	-0.536121
N	0.054141	-3.475648	-1.272320
C	0.399786	0.850685	-0.670065
C	-0.396495	1.606479	0.307149
C	-0.268108	0.048921	-1.773272
C	1.774645	0.403266	-0.307184
C	-1.878876	1.565024	0.346506
C	1.957688	-0.669190	0.559393
C	2.885814	1.028080	-0.860596
C	-2.535099	0.778346	1.287346
C	-2.648076	2.318139	-0.532891
C	3.230970	-1.123374	0.862715
C	4.165887	0.586727	-0.564459
C	0.410572	-2.368823	-1.870502
C	-3.916571	0.727155	1.348266
C	-4.032461	2.275374	-0.483419
C	4.316499	-0.487058	0.291893
C	-4.665905	1.478162	0.456369
C	-0.946392	-3.064810	-0.465165
H	0.086754	1.807848	1.262530
H	0.319684	0.148553	-2.687907
H	-1.271431	0.422326	-1.976876
H	1.098734	-1.147993	1.013424
H	2.756737	1.875985	-1.520838
H	-2.150360	2.946932	-1.259088
H	3.379474	-1.957268	1.535041
H	5.035633	1.071054	-0.987398
H	1.198741	-2.255900	-2.598966
H	-4.400144	0.101897	2.085663
H	-4.614394	2.868106	-1.175997
H	-5.745844	1.437983	0.501431
H	-1.490302	-3.727182	0.189742

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	1.729093
F2	C21	1.336408
O3	C8	1.412021
O3	C7	1.410963
N4	C9	1.437063
N4	C18	1.340908
N4	N5	1.335169
N5	C23	1.310891
N6	C23	1.349575
N6	C18	1.307642
C7	C9	1.518543
C7	C10	1.490672
C7	C8	1.469774
C8	C11	1.483483
C8	H24	1.089418
C9	H25	1.091780
C9	H26	1.089744
C10	C12	1.390907
C10	C13	1.389732
C11	C14	1.390924
C11	C15	1.390032
C12	C16	1.385473
C12	H27	1.083143
C13	C17	1.386029
C13	H28	1.082369
C14	C19	1.383762
C15	C20	1.385929
C15	H29	1.081880
C16	C21	1.381705
C16	H30	1.081413
C17	C21	1.381679
C17	H31	1.081623
C18	H32	1.079176
C19	C22	1.385999
C19	H33	1.080992
C20	C22	1.385641
C20	H34	1.081500
C22	H35	1.081625
C23	H36	1.078646

Total SCF energy

	Value	Units
Total Energy	-1455.20460225	Eh
Nuclear Repulsion	2051.05096694	Eh
Electronic Energy	-3506.25556918	Eh
One Electron Energy	-6066.95359965	Eh
Two Electron Energy	2560.69803047	Eh
Potential Energy	-2905.74991847	Eh
Kinetic Energy	1450.54531623	Eh
Virial Ratio	2.00321209
Dispersion correction	-0.020978009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.38181	7.76567	-0.61614
y	4.56346	-3.72407	0.83939
z	-9.30916	8.71492	-0.59424
μ [Debye]			3.04733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20460225	Eh
Final Single Point Energy	-1455.22558026
Nuclear Repulsion	2051.05096694	Eh
Dispersion correction	-0.020978009	Eh

Report data

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