propisochlor_CONF107_water

Title:	propisochlor_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366164
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_CONF107_water
Cl	2.563677	2.966025	1.286735
O	-2.032891	0.329292	-1.209542
O	-0.397533	2.548490	1.710459
N	-0.332295	0.747139	0.360703
C	0.338032	-0.400498	-0.160223
C	0.222272	-1.624411	0.498982
C	1.063143	-0.269570	-1.351171
C	-1.747509	0.961406	-0.009891
C	-0.517203	-1.786644	1.799388
C	0.850203	-2.735828	-0.062315
C	-2.757296	-0.904934	-1.130318
C	1.682575	-1.398062	-1.873533
C	0.230496	1.621947	1.213356
C	1.573570	-2.626312	-1.236007
C	1.187772	1.055214	-2.040029
C	0.427318	-1.828440	2.997493
C	-4.248605	-0.628484	-1.073591
C	-2.373453	-1.735709	-2.336601
C	1.695221	1.427146	1.560862
H	-1.899747	2.033834	-0.134095
H	-2.395956	0.616217	0.803529
H	-1.245881	-0.989099	1.944415
H	-1.086696	-2.717802	1.762791
H	0.763010	-3.696256	0.431940
H	-2.463465	-1.443966	-0.222741
H	2.249937	-1.314884	-2.792194
H	2.052626	-3.499375	-1.660111
H	0.214244	1.477281	-2.290734
H	1.703759	1.790154	-1.418795
H	1.754625	0.956144	-2.964396
H	1.142100	-2.647903	2.913067
H	-0.132835	-1.970168	3.922241
H	0.993656	-0.901850	3.092912
H	-4.804036	-1.564450	-1.006756
H	-4.513162	-0.027531	-0.201653
H	-4.584399	-0.100622	-1.968113
H	-1.305188	-1.957390	-2.348099
H	-2.630195	-1.225480	-3.267031
H	-2.909410	-2.684510	-2.320098
H	2.199634	0.656796	0.987266
H	1.780866	1.185937	2.619660

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	1.788158
O2	C11	1.433301
O2	C8	1.385703
O3	C13	1.224750
N4	C8	1.478540
N4	C5	1.427506
N4	C13	1.345006
C5	C7	1.400459
C5	C6	1.394960
C6	C10	1.394489
C6	C9	1.504725
C7	C15	1.498369
C7	C12	1.389263
C8	H20	1.090277
C8	H21	1.096034
C9	H22	1.089992
C9	H23	1.092116
C9	C16	1.526212
C10	H24	1.083657
C10	C14	1.383042
C11	C17	1.517776
C11	H25	1.095714
C11	C18	1.514147
C12	H26	1.082939
C12	C14	1.388135
C13	C19	1.517935
C14	H27	1.082404
C15	H28	1.090298
C15	H29	1.091930
C15	H30	1.088849
C16	H33	1.090143
C16	H31	1.090670
C16	H32	1.090421
C17	H35	1.091518
C17	H36	1.091589
C17	H34	1.090414
C18	H38	1.091765
C18	H37	1.091084
C18	H39	1.089837
C19	H40	1.084843
C19	H41	1.089298

Solvation input


CPCM Dielectric	-0.03432799Eh
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	-1250.35702386	Eh
Nuclear Repulsion	1710.56744898	Eh
Electronic Energy	-2960.92447284	Eh
One Electron Energy	-5108.33019151	Eh
Two Electron Energy	2147.40571867	Eh
Potential Energy	-2496.39607465	Eh
Kinetic Energy	1246.03905079	Eh
Virial Ratio	2.00346536
Dispersion correction	-0.024928235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.90637	17.54264	-0.36373
y	-21.72329	18.61561	-3.10768
z	-6.67395	6.28267	-0.39128
μ [Debye]			8.01497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35702386	Eh
Final Single Point Energy	-1250.38195209
CPCM Dielectric	-0.03432799	Eh
Nuclear Repulsion	1710.56744898	Eh
Dispersion correction	-0.024928235	Eh

Report data

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