prochloraz_CONF439_gas

Title:	prochloraz_CONF439_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434969
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_CONF439_gas
Cl	0.562257	1.533371	-0.121688
Cl	1.923274	-3.436772	-1.615563
Cl	5.631497	0.440077	-1.487760
O	0.101501	-1.310368	-0.723355
O	-1.395889	-0.065065	2.768402
N	-2.318028	-0.418495	0.732680
N	-2.617400	1.627019	1.891404
N	-2.672471	3.764973	2.436310
C	-2.760796	0.103286	-0.560625
C	-1.741951	-1.755078	0.744055
C	-3.923032	-0.671629	-1.175068
C	-0.236814	-1.807434	0.574007
C	-2.064187	0.321585	1.839126
C	-5.185550	-0.727746	-0.329999
C	1.376545	-0.915741	-0.877691
C	-3.898170	2.066142	1.635052
C	-1.936230	2.700036	2.393407
C	1.754478	0.403945	-0.637137
C	2.361865	-1.803420	-1.304001
C	-3.901562	3.381376	1.977283
C	3.057042	0.834307	-0.824055
C	3.671407	-1.399234	-1.500130
C	4.005862	-0.078806	-1.251670
H	-3.035752	1.148788	-0.447540
H	-1.917894	0.084693	-1.252203
H	-2.216379	-2.338163	-0.044620
H	-1.985409	-2.248583	1.685743
H	-3.605502	-1.686870	-1.425029
H	-4.142065	-0.199284	-2.135690
H	0.259087	-1.224295	1.351331
H	0.091036	-2.847824	0.670101
H	-5.930634	-1.377536	-0.788016
H	-4.987400	-1.114862	0.670391
H	-5.644607	0.256237	-0.227391
H	-4.676553	1.413395	1.284623
H	-0.903394	2.625441	2.695238
H	-4.728004	4.072181	1.927303
H	3.324143	1.863856	-0.634772
H	4.416371	-2.106071	-1.835677

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	1.721244
Cl2	C19	1.719672
Cl3	C23	1.722692
O4	C15	1.343610
O4	C12	1.429923
O5	C13	1.208170
N6	C9	1.463194
N6	C13	1.355130
N6	C10	1.455489
N7	C17	1.366516
N7	C13	1.418780
N7	C16	1.378012
N8	C17	1.295370
N8	C20	1.366937
C9	H24	1.086951
C9	C11	1.526049
C9	H25	1.090463
C10	C12	1.515617
C10	H26	1.089531
C10	H27	1.090686
C11	C14	1.520277
C11	H28	1.092712
C11	H29	1.092648
C12	H31	1.095048
C12	H30	1.090964
C14	H33	1.090826
C14	H32	1.089567
C14	H34	1.090635
C15	C18	1.393654
C15	C19	1.393043
C16	H35	1.074597
C16	C20	1.359034
C17	H36	1.078618
C18	C21	1.384494
C19	C22	1.384461
C20	H37	1.078293
C21	C23	1.384518
C21	H38	1.080344
C22	H39	1.080362
C22	C23	1.384602

Total SCF energy

	Value	Units
Total Energy	-2276.63939590	Eh
Nuclear Repulsion	2429.11845266	Eh
Electronic Energy	-4705.75784857	Eh
One Electron Energy	-7956.79871905	Eh
Two Electron Energy	3251.04087048	Eh
Potential Energy	-4547.51347788	Eh
Kinetic Energy	2270.87408197	Eh
Virial Ratio	2.00253881
Dispersion correction	-0.023582274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.76578	44.28263	-0.48315
y	-1.47730	0.10600	-1.37131
z	5.81139	-7.07432	-1.26293
μ [Debye]			4.89512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.6393959	Eh
Final Single Point Energy	-2276.66297818
Nuclear Repulsion	2429.11845266	Eh
Dispersion correction	-0.023582274	Eh

Report data

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