prochloraz_CONF348_water

Title:	prochloraz_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434941
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_CONF348_water
Cl	0.436968	1.430570	-1.149899
Cl	2.415174	-3.529668	-0.575774
Cl	5.736410	0.626248	-1.232182
O	0.285213	-1.448592	-0.692548
O	-2.115779	-0.395169	2.962460
N	-2.223428	-0.449735	0.694405
N	-2.876295	1.460009	1.881937
N	-4.187285	3.146598	2.412530
C	-2.832068	0.053122	-0.537322
C	-1.662814	-1.794383	0.664519
C	-4.302626	-0.320418	-0.658426
C	-0.153251	-1.823811	0.625351
C	-2.372310	0.123743	1.892742
C	-4.890356	0.179008	-1.968399
C	1.545565	-0.991804	-0.800640
C	-2.289348	2.585507	1.354130
C	-4.008138	1.860631	2.515748
C	1.783034	0.365204	-1.012684
C	2.656665	-1.832829	-0.749837
C	-3.113740	3.609946	1.697704
C	3.061018	0.877304	-1.156086
C	3.948440	-1.351517	-0.878996
C	4.132871	0.006473	-1.072147
H	-2.711732	1.131958	-0.613184
H	-2.265847	-0.368394	-1.366258
H	-2.066510	-2.317445	-0.202249
H	-1.988548	-2.357633	1.537877
H	-4.858654	0.101763	0.183412
H	-4.412229	-1.406084	-0.590714
H	0.273488	-1.149407	1.372611
H	0.177281	-2.838473	0.856618
H	-4.815285	1.264785	-2.050189
H	-4.373887	-0.253829	-2.826795
H	-5.944713	-0.084909	-2.051384
H	-1.346134	2.563624	0.835347
H	-4.664053	1.163068	3.013564
H	-2.984789	4.656313	1.471767
H	3.212395	1.934667	-1.321595
H	4.790534	-2.027470	-0.832014

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	1.722128
Cl2	C19	1.722753
Cl3	C23	1.726577
O4	C12	1.438714
O4	C15	1.344926
O5	C13	1.216295
N6	C13	1.336808
N6	C9	1.463031
N6	C10	1.457141
N7	C17	1.357676
N7	C16	1.374712
N7	C13	1.428189
N8	C20	1.370462
N8	C17	1.302482
C9	C11	1.522084
C9	H25	1.088769
C9	H24	1.088174
C10	H26	1.089886
C10	C12	1.510358
C10	H27	1.089086
C11	C14	1.520159
C11	H29	1.093283
C11	H28	1.093661
C12	H31	1.091913
C12	H30	1.093309
C14	H32	1.091438
C14	H34	1.090049
C14	H33	1.091298
C15	C18	1.393853
C15	C19	1.394434
C16	C20	1.359095
C16	H35	1.076693
C17	H36	1.079185
C18	C21	1.384216
C19	C22	1.384567
C20	H37	1.078221
C21	C23	1.383568
C21	H38	1.080891
C22	C23	1.384001
C22	H39	1.080852

Solvation input


CPCM Dielectric	-0.03298716Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2276.65428827	Eh
Nuclear Repulsion	2391.49699673	Eh
Electronic Energy	-4668.15128501	Eh
One Electron Energy	-7880.97562011	Eh
Two Electron Energy	3212.82433510	Eh
Potential Energy	-4547.48171157	Eh
Kinetic Energy	2270.82742330	Eh
Virial Ratio	2.00256597
Dispersion correction	-0.022465414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.74185	44.41635	0.67450
y	2.12792	-3.57227	-1.44434
z	1.67456	-3.63892	-1.96436
μ [Debye]			6.43018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65428827	Eh
Final Single Point Energy	-2276.67675369
CPCM Dielectric	-0.03298716	Eh
Nuclear Repulsion	2391.49699673	Eh
Dispersion correction	-0.022465414	Eh

Report data

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