prochloraz_CONF124_water

Title:	prochloraz_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210751
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_CONF124_water
Cl	0.347036	-2.344944	-2.341319
Cl	2.472650	-0.497830	2.243870
Cl	2.597177	2.520304	-2.170058
O	1.034040	-2.473968	0.462151
O	-1.305701	-0.144120	2.769619
N	-1.583262	-0.835206	0.620870
N	-1.487091	1.445877	1.167159
N	-0.991100	3.285757	0.058642
C	-2.448443	-0.653220	-0.549287
C	-1.367783	-2.224929	1.022024
C	-3.908026	-0.976364	-0.261572
C	0.036472	-2.554054	1.485677
C	-1.467716	0.095584	1.590655
C	-4.759307	-0.783163	-1.506335
C	1.358137	-1.290548	-0.088295
C	-1.930701	2.497167	1.939457
C	-0.917383	1.990973	0.051700
C	1.116539	-1.089590	-1.448354
C	2.027816	-0.274362	0.594140
C	-1.632199	3.612831	1.230169
C	1.499865	0.066070	-2.105535
C	2.408296	0.901265	-0.033301
C	2.136313	1.059093	-1.379886
H	-2.376213	0.362007	-0.929647
H	-2.068163	-1.296653	-1.342221
H	-1.616200	-2.850159	0.166088
H	-2.046896	-2.516024	1.827797
H	-4.268757	-0.329680	0.542793
H	-4.004816	-2.004843	0.094619
H	0.321858	-1.968904	2.356877
H	0.040189	-3.599792	1.788498
H	-4.709815	0.245927	-1.866351
H	-4.431094	-1.433878	-2.318634
H	-5.805612	-1.011750	-1.305294
H	-2.427035	2.354853	2.883988
H	-0.455992	1.394311	-0.718093
H	-1.845805	4.636430	1.491951
H	1.295681	0.188919	-3.159569
H	2.919290	1.673345	0.524313

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	1.722044
Cl2	C19	1.723202
Cl3	C23	1.723921
O4	C12	1.431489
O4	C15	1.344809
O5	C13	1.213945
N6	C9	1.466603
N6	C10	1.462425
N6	C13	1.349149
N7	C13	1.415279
N7	C16	1.377841
N7	C17	1.365996
N8	C20	1.374940
N8	C17	1.296899
C9	C11	1.522361
C9	H25	1.089662
C9	H24	1.086543
C10	C12	1.515001
C10	H27	1.093252
C10	H26	1.088692
C11	C14	1.520342
C11	H28	1.093312
C11	H29	1.092707
C12	H31	1.088707
C12	H30	1.087582
C14	H32	1.091369
C14	H33	1.091322
C14	H34	1.089690
C15	C18	1.395892
C15	C19	1.395285
C16	C20	1.355322
C16	H35	1.076448
C17	H36	1.077714
C18	C21	1.383610
C19	C22	1.385838
C20	H37	1.077920
C21	C23	1.384820
C21	H38	1.080634
C22	C23	1.382814
C22	H39	1.080813

Solvation input


CPCM Dielectric	-0.03026056Eh
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	-2276.65098553	Eh
Nuclear Repulsion	2569.08320392	Eh
Electronic Energy	-4845.73418945	Eh
One Electron Energy	-8237.08923579	Eh
Two Electron Energy	3391.35504633	Eh
Potential Energy	-4547.50566457	Eh
Kinetic Energy	2270.85467904	Eh
Virial Ratio	2.00255248
Dispersion correction	-0.027094424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.97112	35.36150	-1.60962
y	-5.34740	3.77509	-1.57231
z	3.02732	-3.59141	-0.56409
μ [Debye]			5.89632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65098553	Eh
Final Single Point Energy	-2276.67807995
CPCM Dielectric	-0.03026056	Eh
Nuclear Repulsion	2569.08320392	Eh
Dispersion correction	-0.027094424	Eh

Report data

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