epoxiconazole_RS_CONF8_gas

Title:	epoxiconazole_RS_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209710
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_CONF8_gas
Cl	-1.179444	0.783717	2.909731
F	5.453962	-0.656794	0.403075
O	-0.311780	1.372475	-1.273906
N	-0.375763	-1.824467	-1.513384
N	0.113717	-3.019824	-1.174759
N	0.313638	-2.688276	-3.382735
C	0.004217	0.309421	-0.392867
C	-0.579678	1.565843	0.096677
C	-0.880084	-0.911677	-0.520133
C	1.459037	0.050508	-0.189124
C	-2.003839	1.675727	0.504884
C	1.882439	-0.824302	0.807074
C	2.410404	0.677272	-0.984291
C	-2.382549	1.358720	1.804334
C	-2.982786	2.109871	-0.380709
C	3.229115	-1.065803	1.014694
C	3.763118	0.443266	-0.789614
C	-0.243046	-1.638828	-2.834564
C	-3.696433	1.471622	2.225519
C	-4.302145	2.228959	0.026536
C	4.151767	-0.425969	0.209097
C	-4.657504	1.911664	1.328769
C	0.513227	-3.502559	-2.326166
H	0.102114	2.248535	0.604309
H	-1.900010	-0.617872	-0.770201
H	-0.921589	-1.456451	0.421419
H	1.162078	-1.328400	1.437787
H	2.098385	1.354505	-1.767167
H	-2.702000	2.354988	-1.396371
H	3.559324	-1.745780	1.787968
H	4.505366	0.926172	-1.410542
H	-0.561756	-0.740273	-3.340349
H	-3.963138	1.213322	3.240892
H	-5.052574	2.570554	-0.673247
H	-5.685674	2.001896	1.651983
H	0.963790	-4.479103	-2.406957

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	1.732049
F2	C21	1.336645
O3	C7	1.416392
O3	C8	1.409843
N4	C9	1.440164
N4	C18	1.340743
N4	N5	1.335341
N5	C23	1.310870
N6	C23	1.348789
N6	C18	1.308331
C7	C9	1.513032
C7	C10	1.491660
C7	C8	1.469416
C8	C11	1.485578
C8	H24	1.090229
C9	H25	1.090461
C9	H26	1.088587
C10	C12	1.391752
C10	C13	1.389325
C11	C14	1.390138
C11	C15	1.389638
C12	C16	1.383823
C12	H27	1.082051
C13	C17	1.386540
C13	H28	1.081155
C14	C19	1.384354
C15	C20	1.385907
C15	H29	1.081893
C16	C21	1.381905
C16	H30	1.081369
C17	C21	1.379870
C17	H31	1.081518
C18	H32	1.079257
C19	C22	1.386166
C19	H33	1.081126
C20	C22	1.386639
C20	H34	1.081447
C22	H35	1.081546
C23	H36	1.078505

Total SCF energy

	Value	Units
Total Energy	-1455.20500038	Eh
Nuclear Repulsion	2011.72825476	Eh
Electronic Energy	-3466.93325515	Eh
One Electron Energy	-5987.86489113	Eh
Two Electron Energy	2520.93163599	Eh
Potential Energy	-2905.74874056	Eh
Kinetic Energy	1450.54374018	Eh
Virial Ratio	2.00321346
Dispersion correction	-0.019609158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.26804	9.79006	-1.47798
y	1.71509	-0.59487	1.12023
z	-6.72793	7.49380	0.76586
μ [Debye]			5.10001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20500038	Eh
Final Single Point Energy	-1455.22460954
Nuclear Repulsion	2011.72825476	Eh
Dispersion correction	-0.019609158	Eh

Report data

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