prochloraz_CONF20_water

Title:	prochloraz_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434946
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_CONF20_water
Cl	2.218035	-1.304356	2.147427
Cl	0.469704	-1.670919	-2.926327
Cl	2.916652	2.788101	-1.226562
O	0.850203	-2.599522	-0.215480
O	-1.472175	-0.706052	2.379130
N	-1.673868	-0.839669	0.117943
N	-1.452536	1.229765	1.207921
N	-1.649204	3.311481	1.903840
C	-2.437835	-0.309430	-1.017202
C	-1.582128	-2.297898	0.169225
C	-3.924947	-0.629591	-0.934667
C	-0.258888	-2.855245	0.653985
C	-1.547984	-0.180605	1.286169
C	-4.618739	-0.006975	0.267173
C	1.299322	-1.344209	-0.394098
C	-0.809185	2.014980	0.275524
C	-1.929052	2.071217	2.168931
C	1.951290	-0.606765	0.594621
C	1.212006	-0.767961	-1.662413
C	-0.938711	3.286214	0.727857
C	2.453268	0.661552	0.350356
C	1.721097	0.487902	-1.941604
C	2.326284	1.197358	-0.917911
H	-2.310905	0.766985	-1.090769
H	-2.012032	-0.729483	-1.927410
H	-1.774901	-2.665429	-0.837621
H	-2.360031	-2.723552	0.810071
H	-4.083062	-1.711111	-0.939886
H	-4.376563	-0.255005	-1.856116
H	-0.038699	-2.544569	1.672313
H	-0.353041	-3.939989	0.663296
H	-4.277583	-0.433052	1.212531
H	-4.460719	1.072721	0.307872
H	-5.694654	-0.175762	0.220215
H	-0.319946	1.613444	-0.594046
H	-2.485724	1.716771	3.021676
H	-0.555987	4.186111	0.274329
H	2.942755	1.213446	1.140399
H	1.632138	0.905837	-2.934357

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	1.723076
Cl2	C19	1.721576
Cl3	C23	1.724605
O4	C15	1.345148
O4	C12	1.432287
O5	C13	1.215074
N6	C9	1.467431
N6	C10	1.462012
N6	C13	1.347206
N7	C16	1.378342
N7	C13	1.415760
N7	C17	1.363323
N8	C17	1.298785
N8	C20	1.374181
C9	H24	1.086367
C9	H25	1.089142
C9	C11	1.523423
C10	H27	1.094074
C10	H26	1.089027
C10	C12	1.515451
C11	H28	1.093029
C11	H29	1.092401
C11	C14	1.520992
C12	H30	1.087196
C12	H31	1.088862
C14	H33	1.091957
C14	H34	1.090086
C14	H32	1.091618
C15	C18	1.395153
C15	C19	1.395818
C16	C20	1.355514
C16	H35	1.075518
C17	H36	1.078281
C18	C21	1.385740
C19	C22	1.383587
C20	H37	1.077952
C21	H38	1.080904
C21	C23	1.382648
C22	C23	1.384748
C22	H39	1.080806

Solvation input


CPCM Dielectric	-0.03068407Eh
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	-2276.65117120	Eh
Nuclear Repulsion	2587.82000431	Eh
Electronic Energy	-4864.47117551	Eh
One Electron Energy	-8274.21227948	Eh
Two Electron Energy	3409.74110397	Eh
Potential Energy	-4547.50553221	Eh
Kinetic Energy	2270.85436101	Eh
Virial Ratio	2.00255270
Dispersion correction	-0.028581345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.37465	35.34873	-1.02592
y	-3.17043	1.82281	-1.34762
z	1.83754	-3.96745	-2.12992
μ [Debye]			6.91683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.6511712	Eh
Final Single Point Energy	-2276.67975254
CPCM Dielectric	-0.03068407	Eh
Nuclear Repulsion	2587.82000431	Eh
Dispersion correction	-0.028581345	Eh

Report data

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