difenoconazole_RS_CONF64_gas

Title:	difenoconazole_RS_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209970
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF64_gas
Cl	0.088579	-0.788603	1.950364
Cl	-7.304287	2.415049	1.012639
O	3.391238	-0.116845	-1.058141
O	2.765138	0.139673	1.068885
O	-2.783506	0.328677	-2.064752
N	4.052771	-2.336745	0.571945
N	4.992113	-2.743581	-0.287067
N	5.868716	-2.467101	1.758947
C	2.481095	-0.565162	-0.098784
C	3.990271	1.098288	-0.623394
C	2.711646	-2.060909	0.140768
C	3.211967	1.410676	0.656449
C	1.048403	-0.321918	-0.570125
C	5.477889	0.907651	-0.410756
C	-0.061241	-0.395396	0.269725
C	0.802645	-0.034822	-1.910443
C	-1.350180	-0.174423	-0.192169
C	-0.469967	0.197484	-2.395979
C	-1.551409	0.132251	-1.530310
C	4.594946	-2.170156	1.788085
C	6.060700	-2.811660	0.466979
C	-3.802646	0.816055	-1.297365
C	-5.022283	0.160675	-1.351925
C	-3.658521	1.966642	-0.532981
C	-6.106129	0.656727	-0.645300
C	-4.738271	2.455528	0.182488
C	-5.958421	1.799364	0.123670
H	3.817155	1.865389	-1.384872
H	2.541170	-2.604970	-0.786445
H	2.006512	-2.432653	0.883615
H	3.828015	1.838625	1.447372
H	2.367721	2.084334	0.465088
H	5.949088	0.501337	-1.304746
H	5.950773	1.865423	-0.188506
H	5.683402	0.228305	0.417236
H	1.638955	0.017863	-2.592851
H	-2.182205	-0.250734	0.494599
H	-0.629201	0.426037	-3.441065
H	4.029707	-1.842849	2.646243
H	7.014497	-3.126277	0.073647
H	-5.125345	-0.732259	-1.953819
H	-2.710526	2.487458	-0.495290
H	-7.059776	0.149682	-0.689538
H	-4.631079	3.351204	0.778263

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	1.732514
Cl2	C27	1.726467
O3	C10	1.422812
O3	C9	1.396322
O4	C12	1.408974
O4	C9	1.393170
O5	C22	1.365674
O5	C19	1.357304
N6	C11	1.435484
N6	C20	1.341902
N6	N7	1.336331
N7	C21	1.309618
N8	C21	1.350837
N8	C20	1.308249
C9	C11	1.532253
C9	C13	1.527723
C10	C12	1.530144
C10	C14	1.514782
C10	H28	1.094651
C11	H30	1.089600
C11	H29	1.088480
C12	H32	1.096898
C12	H31	1.090053
C13	C15	1.393577
C13	C16	1.392578
C14	H34	1.091028
C14	H35	1.090558
C14	H33	1.089191
C15	C17	1.386917
C16	C18	1.381757
C16	H36	1.080681
C17	C19	1.387503
C17	H37	1.081545
C18	C19	1.386779
C18	H38	1.081571
C20	H39	1.078453
C21	H40	1.078621
C22	C24	1.388850
C22	C23	1.385646
C23	C25	1.385680
C23	H41	1.081771
C24	C26	1.384473
C24	H42	1.082296
C25	C27	1.385190
C25	H43	1.080969
C26	C27	1.386642
C26	H44	1.081052

Total SCF energy

	Value	Units
Total Energy	-2044.66985517	Eh
Nuclear Repulsion	2711.34661581	Eh
Electronic Energy	-4756.01647098	Eh
One Electron Energy	-8192.69889743	Eh
Two Electron Energy	3436.68242645	Eh
Potential Energy	-4083.38634719	Eh
Kinetic Energy	2038.71649202	Eh
Virial Ratio	2.00292015
Dispersion correction	-0.025005592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.86277	-31.66511	-0.80233
y	1.42699	-0.38154	1.04545
z	-9.27487	8.65272	-0.62215
μ [Debye]			3.70421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66985517	Eh
Final Single Point Energy	-2044.69486076
Nuclear Repulsion	2711.34661581	Eh
Dispersion correction	-0.025005592	Eh

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