difenoconazole_RR_CONF112_gas

Title:	difenoconazole_RR_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438572
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF112_gas
Cl	1.764386	-0.916787	2.775198
Cl	-7.190504	-1.493359	-2.760936
O	3.256350	-0.323827	0.305757
O	2.475492	1.195607	-1.158381
O	-2.973150	-0.901158	1.254699
N	4.062118	2.383801	0.830026
N	5.108802	1.917283	1.517616
N	5.793543	3.320083	-0.093680
C	2.361552	0.735359	0.162163
C	4.044198	-0.449852	-0.866466
C	2.728076	1.913498	1.079687
C	3.156305	0.212008	-1.907472
C	0.941133	0.269681	0.455305
C	4.357770	-1.903817	-1.126255
C	0.592005	-0.464295	1.589495
C	-0.088275	0.610030	-0.414703
C	-0.713435	-0.859560	1.825789
C	-1.403233	0.233285	-0.198763
C	-1.713447	-0.511709	0.929389
C	4.490751	3.214686	-0.132834
C	6.122631	2.505560	0.932532
C	-3.922687	-1.024280	0.280072
C	-5.112915	-0.332678	0.435622
C	-3.735675	-1.863504	-0.810310
C	-6.125886	-0.481695	-0.498677
C	-4.742905	-2.004578	-1.749489
C	-5.934296	-1.312600	-1.590214
H	4.979237	0.113624	-0.750035
H	2.664406	1.619881	2.124871
H	2.022697	2.729130	0.912749
H	3.712316	0.701197	-2.707256
H	2.455066	-0.506745	-2.351851
H	4.932271	-2.330352	-0.305396
H	4.954207	-2.003809	-2.033846
H	3.446121	-2.489610	-1.246770
H	0.142555	1.193231	-1.294815
H	-0.958947	-1.433901	2.708537
H	-2.168732	0.529281	-0.903039
H	3.826774	3.714165	-0.820542
H	7.137608	2.349914	1.263081
H	-5.249974	0.314507	1.291621
H	-2.809782	-2.412014	-0.926643
H	-7.057806	0.052780	-0.378416
H	-4.603862	-2.658302	-2.599222

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	C15	1.727749
Cl2	C27	1.726651
O3	C9	1.393972
O3	C10	1.417989
O4	C9	1.403085
O4	C12	1.411422
O5	C19	1.358068
O5	C22	1.366264
N6	C20	1.342086
N6	N7	1.336401
N6	C11	1.436379
N7	C21	1.310054
N8	C21	1.350873
N8	C20	1.307635
C9	C11	1.537596
C9	C13	1.523279
C10	C14	1.509911
C10	H28	1.097889
C10	C12	1.519903
C11	H30	1.091184
C11	H29	1.087508
C12	H32	1.098096
C12	H31	1.090004
C13	C15	1.395349
C13	C16	1.390119
C14	H33	1.088941
C14	H35	1.090312
C14	H34	1.090622
C15	C17	1.384284
C16	C18	1.384804
C16	H36	1.080742
C17	C19	1.387284
C17	H37	1.081382
C18	C19	1.387075
C18	H38	1.081484
C20	H39	1.078558
C21	H40	1.078734
C22	C24	1.388598
C22	C23	1.385335
C23	H41	1.081835
C23	C25	1.386085
C24	C26	1.384367
C24	H42	1.082439
C25	H43	1.081019
C25	C27	1.385122
C26	H44	1.081080
C26	C27	1.386944

Total SCF energy

	Value	Units
Total Energy	-2044.66976015	Eh
Nuclear Repulsion	2694.47977387	Eh
Electronic Energy	-4739.14953403	Eh
One Electron Energy	-8159.09691480	Eh
Two Electron Energy	3419.94738077	Eh
Potential Energy	-4083.38043455	Eh
Kinetic Energy	2038.71067439	Eh
Virial Ratio	2.00292297
Dispersion correction	-0.024151255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.01501	-23.95801	-0.94299
y	2.72180	-3.09283	-0.37102
z	-7.88781	7.08822	-0.79959
μ [Debye]			3.28103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66976015	Eh
Final Single Point Energy	-2044.69391141
Nuclear Repulsion	2694.47977387	Eh
Dispersion correction	-0.024151255	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License