epoxiconazole_RS_CONF1_gas

Title:	epoxiconazole_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438003
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF1_gas
Cl	-1.289901	-0.519430	2.214696
F	5.969249	-0.328454	0.581089
O	0.333954	2.075317	-0.905087
N	-0.854316	-1.254930	-1.335186
N	-0.340999	-2.322887	-0.719046
N	-2.564524	-2.518840	-0.883617
C	0.629853	0.696814	-0.765700
C	-0.209448	1.417517	0.211883
C	-0.023523	-0.183647	-1.831281
C	2.056231	0.412331	-0.412039
C	-1.688101	1.291588	0.261293
C	2.473069	-0.877909	-0.093847
C	2.988084	1.445417	-0.387979
C	-2.288846	0.427406	1.170587
C	-2.505588	2.028213	-0.587958
C	3.792303	-1.132417	0.243174
C	4.311642	1.202126	-0.054271
C	-2.185456	-1.391722	-1.426822
C	-3.663263	0.276395	1.226042
C	-3.884514	1.890234	-0.539978
C	4.694206	-0.086447	0.258115
C	-4.461903	1.011964	0.364645
C	-1.399570	-3.049951	-0.461750
H	0.268052	1.657204	1.161892
H	0.746669	-0.613652	-2.472331
H	-0.655452	0.444318	-2.458465
H	1.763534	-1.694998	-0.107195
H	2.686006	2.453509	-0.635251
H	-2.052123	2.714167	-1.290916
H	4.115576	-2.133738	0.493798
H	5.036925	2.004435	-0.040316
H	-2.825764	-0.651112	-1.882188
H	-4.100562	-0.422740	1.924591
H	-4.507211	2.471263	-1.206837
H	-5.536159	0.892145	0.401428
H	-1.328445	-3.998283	0.046686

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	1.727586
F2	C21	1.337391
O3	C7	1.416776
O3	C8	1.405563
N4	N5	1.335535
N4	C18	1.341284
N4	C9	1.443598
N5	C23	1.309731
N6	C23	1.348024
N6	C18	1.307348
C7	C10	1.496850
C7	C8	1.476316
C7	C9	1.528913
C8	H24	1.089942
C8	C11	1.484828
C9	H25	1.090433
C9	H26	1.089511
C10	C13	1.391472
C10	C12	1.392738
C11	C14	1.390870
C11	C15	1.390010
C12	C16	1.385184
C12	H27	1.082244
C13	C17	1.386491
C13	H28	1.081038
C14	C19	1.383800
C15	C20	1.386642
C15	H29	1.081810
C16	C21	1.381197
C16	H30	1.081648
C17	H31	1.081633
C17	C21	1.379986
C18	H32	1.079748
C19	H33	1.080736
C19	C22	1.385963
C20	C22	1.386751
C20	H34	1.081687
C22	H35	1.081543
C23	H36	1.078378

Total SCF energy

	Value	Units
Total Energy	-1455.20240087	Eh
Nuclear Repulsion	2068.79313807	Eh
Electronic Energy	-3523.99553894	Eh
One Electron Energy	-6102.37986790	Eh
Two Electron Energy	2578.38432896	Eh
Potential Energy	-2905.74285473	Eh
Kinetic Energy	1450.54045386	Eh
Virial Ratio	2.00321394
Dispersion correction	-0.021956430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73420	8.90811	-0.82609
y	4.20312	-3.43299	0.77013
z	-9.04558	8.53256	-0.51302
μ [Debye]			3.15298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20240087	Eh
Final Single Point Energy	-1455.2243573
Nuclear Repulsion	2068.79313807	Eh
Dispersion correction	-0.021956430	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License