propisochlor_CONF109_water

Title:	propisochlor_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366163
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_CONF109_water
Cl	1.598148	3.222415	1.716594
O	-2.278442	-0.540315	-0.914074
O	-0.950706	1.914371	1.406161
N	-0.313299	0.025262	0.325693
C	0.749131	-0.786188	-0.183460
C	1.347373	-1.731574	0.658004
C	1.150037	-0.635762	-1.518019
C	-1.644686	-0.561247	0.331151
C	0.956284	-1.916497	2.100917
C	2.355078	-2.538589	0.134551
C	-3.323836	0.414953	-1.112167
C	2.160424	-1.462146	-1.998967
C	-0.074606	1.220272	0.923190
C	2.756348	-2.411053	-1.183015
C	0.532506	0.379833	-2.433288
C	0.258887	-3.250417	2.356683
C	-2.802417	1.763660	-1.577548
C	-4.278912	-0.183245	-2.126911
C	1.390952	1.627850	0.961530
H	-2.242392	-0.069651	1.100460
H	-1.530368	-1.608994	0.612471
H	1.860738	-1.866858	2.711877
H	0.315921	-1.103565	2.443087
H	2.832019	-3.270418	0.775739
H	-3.858478	0.550220	-0.163514
H	2.485737	-1.354468	-3.026334
H	3.542600	-3.043559	-1.574358
H	1.183968	0.565660	-3.285776
H	-0.422992	0.031996	-2.826037
H	0.349637	1.335119	-1.942118
H	-0.658340	-3.340929	1.773991
H	-0.005280	-3.347049	3.410033
H	0.900593	-4.093509	2.098692
H	-3.639796	2.449126	-1.715755
H	-2.129090	2.221719	-0.854488
H	-2.280745	1.680041	-2.532396
H	-3.785116	-0.342259	-3.087604
H	-5.118048	0.491885	-2.294231
H	-4.682438	-1.136943	-1.784708
H	1.815820	1.675229	-0.040149
H	1.972554	0.908383	1.537635

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	1.776426
O2	C8	1.397380
O2	C11	1.429904
O3	C13	1.217615
N4	C8	1.454859
N4	C13	1.357213
N4	C5	1.430540
C5	C7	1.401571
C5	C6	1.399896
C6	C9	1.506368
C6	C10	1.393106
C7	C15	1.500165
C7	C12	1.391080
C8	H20	1.091217
C8	H21	1.090864
C9	C16	1.526801
C9	H23	1.089956
C9	H22	1.092599
C10	C14	1.383208
C10	H24	1.083591
C11	H25	1.097307
C11	C17	1.519035
C11	C18	1.516482
C12	H26	1.083008
C12	C14	1.386120
C13	C19	1.521660
C14	H27	1.082315
C15	H30	1.089615
C15	H28	1.088885
C15	H29	1.090054
C16	H33	1.090482
C16	H31	1.090425
C16	H32	1.090261
C17	H36	1.091269
C17	H34	1.090948
C17	H35	1.089038
C18	H37	1.091811
C18	H39	1.090631
C18	H38	1.089929
C19	H40	1.089091
C19	H41	1.089858

Solvation input


CPCM Dielectric	-0.03229164Eh
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	-1250.35959898	Eh
Nuclear Repulsion	1677.71126200	Eh
Electronic Energy	-2928.07086098	Eh
One Electron Energy	-5042.93339021	Eh
Two Electron Energy	2114.86252923	Eh
Potential Energy	-2496.38801011	Eh
Kinetic Energy	1246.02841114	Eh
Virial Ratio	2.00347599
Dispersion correction	-0.023103595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87480	15.49376	0.61896
y	-16.38503	14.49841	-1.88662
z	-11.00193	10.27696	-0.72497
μ [Debye]			5.37278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35959898	Eh
Final Single Point Energy	-1250.38270257
CPCM Dielectric	-0.03229164	Eh
Nuclear Repulsion	1677.711262	Eh
Dispersion correction	-0.023103595	Eh

Report data

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