prochloraz_CONF151_gas

Title:	prochloraz_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435002
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF151_gas
Cl	0.734948	-2.515689	-2.214550
Cl	2.195377	-0.364545	2.496199
Cl	2.919709	2.379867	-2.040727
O	0.999356	-2.445430	0.669312
O	-1.955860	-0.137820	2.479006
N	-1.599835	-0.791366	0.330767
N	-1.748173	1.484610	0.909753
N	-2.210176	3.639972	1.020459
C	-2.083220	-0.571011	-1.036991
C	-1.453270	-2.168258	0.792563
C	-3.573630	-0.270152	-1.139931
C	-0.147845	-2.442638	1.517354
C	-1.783904	0.131156	1.315067
C	-4.463114	-1.333431	-0.512978
C	1.412100	-1.309577	0.090246
C	-0.935287	2.109200	-0.013042
C	-2.478013	2.473579	1.512603
C	1.365512	-1.199106	-1.301289
C	1.991165	-0.250244	0.792078
C	-1.239743	3.429098	0.077689
C	1.833226	-0.080901	-1.969698
C	2.455768	0.884694	0.147235
C	2.364850	0.963154	-1.231197
H	-1.514560	0.217322	-1.526570
H	-1.857469	-1.479931	-1.592176
H	-1.526754	-2.821690	-0.075049
H	-2.266895	-2.443045	1.470226
H	-3.806580	-0.173256	-2.203580
H	-3.791407	0.706443	-0.701477
H	-0.020283	-1.764473	2.360130
H	-0.188704	-3.454438	1.920222
H	-5.515210	-1.107381	-0.683139
H	-4.268583	-2.320805	-0.935571
H	-4.322499	-1.399539	0.566481
H	-0.199058	1.583974	-0.594241
H	-3.191763	2.257296	2.291563
H	-0.804060	4.243584	-0.478270
H	1.781601	-0.028988	-3.047777
H	2.885292	1.693799	0.720163

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	1.721931
Cl2	C19	1.720115
Cl3	C23	1.723451
O4	C15	1.340088
O4	C12	1.426623
O5	C13	1.206926
N6	C10	1.459647
N6	C9	1.467303
N6	C13	1.361534
N7	C13	1.413292
N7	C17	1.368998
N7	C16	1.379292
N8	C17	1.293992
N8	C20	1.369315
C9	C11	1.523954
C9	H25	1.088728
C9	H24	1.088361
C10	C12	1.518137
C10	H26	1.088634
C10	H27	1.093947
C11	H29	1.092431
C11	H28	1.093162
C11	C14	1.521451
C12	H30	1.089243
C12	H31	1.089822
C14	H34	1.090585
C14	H32	1.089477
C14	H33	1.091483
C15	C19	1.396449
C15	C18	1.396690
C16	C20	1.357592
C16	H35	1.075029
C17	H36	1.078423
C18	C21	1.384164
C19	C22	1.385555
C20	H37	1.078099
C21	C23	1.384940
C21	H38	1.080562
C22	H39	1.080457
C22	C23	1.383653

Total SCF energy

	Value	Units
Total Energy	-2276.63518376	Eh
Nuclear Repulsion	2569.60032072	Eh
Electronic Energy	-4846.23550449	Eh
One Electron Energy	-8237.45520279	Eh
Two Electron Energy	3391.21969831	Eh
Potential Energy	-4547.51017122	Eh
Kinetic Energy	2270.87498746	Eh
Virial Ratio	2.00253655
Dispersion correction	-0.028068596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.86713	34.64673	-0.22040
y	-5.23544	3.98115	-1.25428
z	-0.09822	-0.96463	-1.06285
μ [Debye]			4.21621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63518376	Eh
Final Single Point Energy	-2276.66325236
Nuclear Repulsion	2569.60032072	Eh
Dispersion correction	-0.028068596	Eh

Report data

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