propisochlor_CONF139_water

Title:	propisochlor_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366157
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF139_water
Cl	2.619529	3.066561	1.650936
O	-2.186616	0.360450	-1.087381
O	-0.221317	2.776703	1.241006
N	-0.278125	0.736466	0.253878
C	0.423086	-0.426947	-0.187312
C	0.563613	-1.520587	0.671973
C	0.921401	-0.453558	-1.497543
C	-1.738766	0.698527	0.188256
C	0.042646	-1.528785	2.084114
C	1.206546	-2.659578	0.190650
C	-2.624092	-0.992414	-1.269343
C	1.549010	-1.612211	-1.940165
C	0.354905	1.781321	0.837468
C	1.688588	-2.710556	-1.104631
C	0.825266	0.735792	-2.405657
C	-1.163608	-2.449526	2.257762
C	-4.052007	-1.161957	-0.780876
C	-2.484669	-1.316871	-2.742100
C	1.858284	1.602578	0.993123
H	-2.107562	1.690687	0.439321
H	-2.112100	-0.001147	0.942443
H	0.843329	-1.868907	2.744950
H	-0.214343	-0.522100	2.414566
H	1.329204	-3.513807	0.846062
H	-1.973220	-1.665720	-0.699893
H	1.935804	-1.650797	-2.950938
H	2.182558	-3.603854	-1.464568
H	1.441675	1.564320	-2.049428
H	1.174103	0.480819	-3.405175
H	-0.191995	1.111510	-2.491389
H	-2.000511	-2.140815	1.630162
H	-1.504530	-2.442264	3.293383
H	-0.917401	-3.479557	1.997591
H	-4.153611	-0.905821	0.275396
H	-4.740529	-0.535738	-1.351407
H	-4.367135	-2.199679	-0.895141
H	-1.448054	-1.238048	-3.073000
H	-3.095734	-0.652511	-3.356111
H	-2.815174	-2.338610	-2.928871
H	2.342331	1.377829	0.045172
H	2.067772	0.779875	1.677323

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	C19	1.776361
O2	C11	1.433435
O2	C8	1.393598
O3	C13	1.218877
N4	C8	1.462606
N4	C5	1.428242
N4	C13	1.353893
C5	C7	1.402045
C5	C6	1.397915
C6	C10	1.393677
C6	C9	1.505196
C7	C12	1.390066
C7	C15	1.499489
C8	H20	1.087854
C8	H21	1.094404
C9	H23	1.090255
C9	H22	1.092465
C9	C16	1.527405
C10	H24	1.083659
C10	C14	1.383010
C11	H25	1.096015
C11	C18	1.514505
C11	C17	1.518646
C12	C14	1.387069
C12	H26	1.082941
C13	C19	1.521948
C14	H27	1.082378
C15	H29	1.088914
C15	H30	1.087812
C15	H28	1.092391
C16	H33	1.090537
C16	H31	1.090684
C16	H32	1.090317
C17	H36	1.090518
C17	H35	1.091659
C17	H34	1.091622
C18	H39	1.089985
C18	H37	1.090999
C18	H38	1.091689
C19	H40	1.087853
C19	H41	1.090346

Solvation input


CPCM Dielectric	-0.03527906Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1250.35894076	Eh
Nuclear Repulsion	1700.93091325	Eh
Electronic Energy	-2951.28985401	Eh
One Electron Energy	-5088.77479633	Eh
Two Electron Energy	2137.48494232	Eh
Potential Energy	-2496.39694373	Eh
Kinetic Energy	1246.03800297	Eh
Virial Ratio	2.00346774
Dispersion correction	-0.024656897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.77198	20.68749	-0.08449
y	-24.67846	21.25397	-3.42449
z	-10.02874	9.44619	-0.58254
μ [Debye]			8.83201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35894076	Eh
Final Single Point Energy	-1250.38359765
CPCM Dielectric	-0.03527906	Eh
Nuclear Repulsion	1700.93091325	Eh
Dispersion correction	-0.024656897	Eh

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