prochloraz_CONF173_gas

Title:	prochloraz_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210837
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_CONF173_gas
Cl	2.780260	-2.511666	1.578070
Cl	0.101544	-0.182829	-2.469390
Cl	4.813187	1.796447	-0.862622
O	0.459913	-2.081257	-0.299696
O	-1.870840	-0.025937	2.413495
N	-2.139721	-0.711510	0.266093
N	-2.327072	1.560165	0.858528
N	-2.958213	3.660430	1.097904
C	-3.024084	-0.627221	-0.893813
C	-1.743858	-2.055296	0.661994
C	-4.418707	-1.193794	-0.642396
C	-0.259941	-2.202183	0.928747
C	-2.103094	0.221063	1.254110
C	-5.196261	-0.466411	0.444697
C	1.466147	-1.203909	-0.386674
C	-1.879121	2.233921	-0.258823
C	-2.953168	2.486981	1.644820
C	2.603419	-1.245863	0.422865
C	1.434528	-0.223503	-1.380152
C	-2.281767	3.519252	-0.083529
C	3.629745	-0.325004	0.291875
C	2.454951	0.696130	-1.542791
C	3.541759	0.647456	-0.687510
H	-3.113361	0.406555	-1.218497
H	-2.542215	-1.164783	-1.711088
H	-2.023182	-2.734595	-0.143668
H	-2.284014	-2.381714	1.555095
H	-4.358132	-2.259952	-0.406004
H	-4.963112	-1.131246	-1.588321
H	0.076409	-1.469201	1.662975
H	-0.078642	-3.195068	1.345077
H	-5.256877	0.604713	0.246210
H	-6.216090	-0.844939	0.508572
H	-4.748702	-0.598917	1.430411
H	-1.296633	1.758892	-1.028922
H	-3.388422	2.223953	2.595834
H	-2.111771	4.357247	-0.740339
H	4.492097	-0.381060	0.940291
H	2.395288	1.443212	-2.320849

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	1.722797
Cl2	C19	1.721900
Cl3	C23	1.722607
O4	C12	1.428945
O4	C15	1.337838
O5	C13	1.207942
N6	C9	1.461022
N6	C10	1.455749
N6	C13	1.359122
N7	C13	1.414159
N7	C16	1.379522
N7	C17	1.367201
N8	C20	1.368683
N8	C17	1.294653
C9	C11	1.526168
C9	H25	1.090463
C9	H24	1.087236
C10	C12	1.514841
C10	H27	1.093593
C10	H26	1.090211
C11	C14	1.521659
C11	H28	1.093729
C11	H29	1.093189
C12	H31	1.091797
C12	H30	1.090635
C14	H32	1.091044
C14	H34	1.090642
C14	H33	1.089686
C15	C18	1.396603
C15	C19	1.396135
C16	C20	1.358281
C16	H35	1.076103
C17	H36	1.078451
C18	C21	1.385094
C19	C22	1.383271
C20	H37	1.078209
C21	C23	1.382973
C21	H38	1.080387
C22	C23	1.383845
C22	H39	1.080308

Total SCF energy

	Value	Units
Total Energy	-2276.63906824	Eh
Nuclear Repulsion	2463.39796248	Eh
Electronic Energy	-4740.03703072	Eh
One Electron Energy	-8025.30391544	Eh
Two Electron Energy	3285.26688473	Eh
Potential Energy	-4547.51019562	Eh
Kinetic Energy	2270.87112739	Eh
Virial Ratio	2.00253997
Dispersion correction	-0.024139616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.78423	43.49513	-0.28910
y	-3.69960	2.26340	-1.43620
z	3.42017	-4.35157	-0.93140
μ [Debye]			4.41259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63906824	Eh
Final Single Point Energy	-2276.66320786
Nuclear Repulsion	2463.39796248	Eh
Dispersion correction	-0.024139616	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License