prochloraz_CONF497_gas

Title:	prochloraz_CONF497_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210781
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_CONF497_gas
Cl	0.161156	1.037755	-1.759363
Cl	2.460977	-2.794288	1.190611
Cl	5.478615	0.319937	-1.973040
O	0.235613	-1.205526	0.121830
O	-3.033438	1.380985	-1.004662
N	-2.510926	-0.362754	0.356363
N	-2.550188	1.839403	1.170225
N	-1.958378	3.694892	2.204633
C	-2.797374	-1.310736	-0.721907
C	-1.689065	-0.813429	1.468666
C	-4.281903	-1.624532	-0.845515
C	-0.211494	-0.531238	1.291936
C	-2.721149	0.945526	0.073768
C	-4.873144	-2.244438	0.411792
C	1.445213	-0.837723	-0.337459
C	-3.125666	1.792167	2.420323
C	-1.876923	3.023588	1.098132
C	1.577258	0.207168	-1.249515
C	2.600647	-1.501961	0.064445
C	-2.745096	2.945350	3.032976
C	2.810674	0.570254	-1.762960
C	3.845915	-1.159886	-0.434757
C	3.936147	-0.119674	-1.344361
H	-2.407509	-0.924014	-1.663413
H	-2.244433	-2.224874	-0.508475
H	-1.849348	-1.885732	1.580366
H	-1.999946	-0.364195	2.410462
H	-4.403260	-2.310618	-1.687834
H	-4.828155	-0.718601	-1.114758
H	-0.036304	0.546286	1.209807
H	0.332412	-0.889994	2.172626
H	-5.926031	-2.488887	0.273997
H	-4.356870	-3.167519	0.684020
H	-4.808835	-1.564888	1.262866
H	-3.776801	0.992527	2.730011
H	-1.339205	3.317938	0.210324
H	-3.004576	3.281689	4.024033
H	2.889140	1.379754	-2.474120
H	4.728399	-1.693619	-0.113183

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	1.719059
Cl2	C19	1.719845
Cl3	C23	1.722702
O4	C12	1.422574
O4	C15	1.345124
O5	C13	1.204226
N6	C9	1.464032
N6	C10	1.454573
N6	C13	1.354862
N7	C13	1.424943
N7	C16	1.377008
N7	C17	1.364103
N8	C20	1.366342
N8	C17	1.296776
C9	C11	1.522358
C9	H24	1.089946
C9	H25	1.089470
C10	C12	1.514622
C10	H26	1.089955
C10	H27	1.088778
C11	C14	1.521404
C11	H28	1.093134
C11	H29	1.091602
C12	H31	1.095516
C12	H30	1.094758
C14	H33	1.092120
C14	H34	1.090986
C14	H32	1.089639
C15	C18	1.393226
C15	C19	1.392037
C16	C20	1.360150
C16	H35	1.076711
C17	H36	1.078882
C18	C21	1.384475
C19	C22	1.384525
C20	H37	1.078261
C21	C23	1.384888
C21	H38	1.080368
C22	C23	1.384761
C22	H39	1.080305

Total SCF energy

	Value	Units
Total Energy	-2276.63870668	Eh
Nuclear Repulsion	2437.08109621	Eh
Electronic Energy	-4713.71980289	Eh
One Electron Energy	-7972.68463690	Eh
Two Electron Energy	3258.96483401	Eh
Potential Energy	-4547.51904461	Eh
Kinetic Energy	2270.88033793	Eh
Virial Ratio	2.00253574
Dispersion correction	-0.023597468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.33614	42.43642	0.10029
y	-6.43944	4.72617	-1.71327
z	12.00267	-11.44939	0.55328
μ [Debye]			4.58333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63870668	Eh
Final Single Point Energy	-2276.66230414
Nuclear Repulsion	2437.08109621	Eh
Dispersion correction	-0.023597468	Eh

Report data

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