prochloraz_CONF228_gas

Title:	prochloraz_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210824
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_CONF228_gas
Cl	2.649896	-2.882444	-1.422859
Cl	0.387590	0.398785	2.196943
Cl	5.154791	1.604535	0.070572
O	0.486841	-1.912586	0.447310
O	-2.233250	-0.308140	-2.322145
N	-2.165788	-0.655096	-0.080167
N	-2.614057	1.476899	-0.974109
N	-3.464014	3.461581	-1.428799
C	-2.865763	-0.395062	1.174510
C	-1.778300	-2.036783	-0.326851
C	-4.326952	-0.826570	1.147284
C	-0.319574	-2.202127	-0.696017
C	-2.330186	0.106725	-1.192681
C	-5.001439	-0.596612	2.491374
C	1.559939	-1.124462	0.314923
C	-2.040918	2.362302	-0.085064
C	-3.445506	2.213253	-1.771430
C	2.640772	-1.415862	-0.519512
C	1.657296	0.029614	1.094936
C	-2.581834	3.570927	-0.388545
C	3.742605	-0.581003	-0.609087
C	2.754876	0.869414	1.037067
C	3.786994	0.562001	0.167879
H	-2.325715	-0.925306	1.960026
H	-2.806357	0.659501	1.432716
H	-2.381382	-2.478965	-1.123587
H	-1.980212	-2.609169	0.578815
H	-4.400766	-1.882418	0.871593
H	-4.851760	-0.266680	0.368516
H	-0.154046	-3.237291	-1.001109
H	-0.057858	-1.560896	-1.539816
H	-6.048314	-0.895665	2.463135
H	-4.517660	-1.169271	3.284235
H	-4.969231	0.455678	2.777246
H	-1.289622	2.066903	0.626715
H	-4.011599	1.762429	-2.571224
H	-2.377543	4.519767	0.081113
H	4.559720	-0.833623	-1.269187
H	2.796220	1.754327	1.655359

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	1.722493
Cl2	C19	1.721296
Cl3	C23	1.722560
O4	C12	1.428753
O4	C15	1.337985
O5	C13	1.207145
N6	C9	1.460067
N6	C10	1.456042
N6	C13	1.358339
N7	C13	1.416239
N7	C16	1.379430
N7	C17	1.367204
N8	C20	1.368330
N8	C17	1.294628
C9	C11	1.523816
C9	H24	1.090801
C9	H25	1.087337
C10	C12	1.513771
C10	H26	1.092713
C10	H27	1.090241
C11	C14	1.521312
C11	H28	1.093741
C11	H29	1.093334
C12	H30	1.091808
C12	H31	1.091636
C14	H33	1.091150
C14	H34	1.090905
C14	H32	1.089118
C15	C19	1.396349
C15	C18	1.396208
C16	C20	1.358479
C16	H35	1.076260
C17	H36	1.078598
C18	C21	1.385298
C19	C22	1.383219
C20	H37	1.078244
C21	C23	1.382789
C21	H38	1.080382
C22	C23	1.383929
C22	H39	1.080308

Total SCF energy

	Value	Units
Total Energy	-2276.63938936	Eh
Nuclear Repulsion	2430.04013768	Eh
Electronic Energy	-4706.67952704	Eh
One Electron Energy	-7958.52282468	Eh
Two Electron Energy	3251.84329765	Eh
Potential Energy	-4547.51434285	Eh
Kinetic Energy	2270.87495350	Eh
Virial Ratio	2.00253842
Dispersion correction	-0.022663097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.00190	44.02051	0.01861
y	-3.03833	1.77165	-1.26668
z	7.00761	-5.81729	1.19032
μ [Debye]			4.41841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63938936	Eh
Final Single Point Energy	-2276.66205245
Nuclear Repulsion	2430.04013768	Eh
Dispersion correction	-0.022663097	Eh

Report data

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