prochloraz_CONF18_gas

Title:	prochloraz_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210833
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF18_gas
Cl	0.747461	-2.424908	-2.330036
Cl	2.132799	-0.456051	2.483027
Cl	2.949784	2.450160	-1.934183
O	0.962255	-2.465454	0.555983
O	-1.879303	-0.183191	2.430788
N	-1.651342	-0.820272	0.257583
N	-1.669034	1.447029	0.869038
N	-1.927577	3.630808	1.047019
C	-2.283980	-0.626583	-1.047894
C	-1.492624	-2.206814	0.677904
C	-3.726909	-1.120583	-1.108264
C	-0.188074	-2.499816	1.398348
C	-1.758257	0.094505	1.262634
C	-4.654566	-0.428229	-0.120370
C	1.387400	-1.308405	0.030097
C	-0.903647	2.016204	-0.128531
C	-2.246758	2.482655	1.551727
C	1.368762	-1.146346	-1.356925
C	1.956493	-0.277954	0.781239
C	-1.082346	3.354985	0.004604
C	1.856053	-0.007831	-1.974845
C	2.436309	0.878467	0.187436
C	2.375909	1.006585	-1.188187
H	-2.262786	0.428209	-1.310896
H	-1.679595	-1.143919	-1.793829
H	-1.548456	-2.827550	-0.216497
H	-2.309530	-2.518497	1.337305
H	-3.767072	-2.203455	-0.961487
H	-4.078387	-0.948486	-2.129006
H	-0.066665	-1.858353	2.269420
H	-0.227211	-3.528130	1.757252
H	-4.407737	-0.668535	0.914521
H	-4.616833	0.657268	-0.229036
H	-5.687801	-0.735790	-0.278761
H	-0.293411	1.434233	-0.796327
H	-2.892150	2.314721	2.399176
H	-0.638333	4.139406	-0.587112
H	1.826736	0.083543	-3.051108
H	2.855303	1.664856	0.798309

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	C18	1.722696
Cl2	C19	1.720141
Cl3	C23	1.723297
O4	C12	1.426189
O4	C15	1.340174
O5	C13	1.206794
N6	C9	1.463563
N6	C10	1.457518
N6	C13	1.363222
N7	C13	1.411453
N7	C16	1.380189
N7	C17	1.368339
N8	C20	1.370081
N8	C17	1.294165
C9	C11	1.526344
C9	H25	1.090567
C9	H24	1.087293
C10	C12	1.518796
C10	H27	1.095122
C10	H26	1.090130
C11	C14	1.521787
C11	H28	1.093512
C11	H29	1.093192
C12	H31	1.089850
C12	H30	1.088568
C14	H33	1.091575
C14	H32	1.090720
C14	H34	1.089613
C15	C18	1.396582
C15	C19	1.396392
C16	C20	1.357200
C16	H35	1.075653
C17	H36	1.078380
C18	C21	1.384014
C19	C22	1.385689
C20	H37	1.078235
C21	C23	1.384962
C21	H38	1.080533
C22	C23	1.382896
C22	H39	1.080338

Total SCF energy

	Value	Units
Total Energy	-2276.63704069	Eh
Nuclear Repulsion	2573.25409765	Eh
Electronic Energy	-4849.89113834	Eh
One Electron Energy	-8244.89798680	Eh
Two Electron Energy	3395.00684846	Eh
Potential Energy	-4547.50789587	Eh
Kinetic Energy	2270.87085518	Eh
Virial Ratio	2.00253920
Dispersion correction	-0.028022517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.96389	35.53801	-0.42588
y	-4.75872	3.48088	-1.27784
z	0.66130	-1.71198	-1.05068
μ [Debye]			4.34208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63704069	Eh
Final Single Point Energy	-2276.66506321
Nuclear Repulsion	2573.25409765	Eh
Dispersion correction	-0.028022517	Eh

Report data

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