propisochlor_CONF95_water

Title:	propisochlor_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366125
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_CONF95_water
Cl	1.406569	2.992936	2.110183
O	-2.230977	-0.440317	-1.035601
O	-0.772027	2.353632	0.328950
N	-0.039119	0.385896	-0.515402
C	0.975391	-0.619920	-0.560991
C	0.934287	-1.715220	0.303537
C	1.989543	-0.474607	-1.519711
C	-1.126288	0.283692	-1.479901
C	-0.125489	-1.900336	1.355597
C	1.933910	-2.681491	0.182535
C	-3.326058	0.276392	-0.455306
C	2.960478	-1.462323	-1.612363
C	0.059850	1.465259	0.298867
C	2.931702	-2.562795	-0.766843
C	2.045907	0.733899	-2.405892
C	-1.084496	-3.042340	1.033096
C	-4.599479	-0.238410	-1.099718
C	-3.355809	0.098110	1.052246
C	1.294101	1.480156	1.187342
H	-0.729932	-0.253024	-2.341669
H	-1.406539	1.287516	-1.807233
H	0.367366	-2.110774	2.307669
H	-0.690819	-0.981714	1.504108
H	1.924410	-3.535713	0.849163
H	-3.220633	1.341678	-0.688762
H	3.749815	-1.364454	-2.347250
H	3.697447	-3.323678	-0.845010
H	1.165976	0.822915	-3.045000
H	2.112848	1.656383	-1.825305
H	2.917807	0.691893	-3.056587
H	-1.834561	-3.144169	1.818094
H	-0.558285	-3.994275	0.953787
H	-1.607314	-2.872199	0.092724
H	-5.466454	0.282688	-0.693040
H	-4.592610	-0.079330	-2.178666
H	-4.734428	-1.305246	-0.910541
H	-4.205248	0.637970	1.472582
H	-2.456418	0.482353	1.532720
H	-3.465761	-0.954085	1.322546
H	2.205237	1.377609	0.600022
H	1.260277	0.655976	1.899772

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	1.775609
O2	C11	1.431648
O2	C8	1.393531
O3	C13	1.217428
N4	C13	1.355675
N4	C5	1.429327
N4	C8	1.456928
C5	C6	1.395987
C5	C7	1.403127
C6	C9	1.504734
C6	C10	1.395553
C7	C12	1.388122
C7	C15	1.499660
C8	H21	1.092405
C8	H20	1.089865
C9	H22	1.092534
C9	C16	1.525737
C9	H23	1.088816
C10	H24	1.083595
C10	C14	1.382388
C11	C18	1.518349
C11	H25	1.095651
C11	C17	1.517198
C12	H26	1.082908
C12	C14	1.388082
C13	C19	1.520850
C14	H27	1.082321
C15	H29	1.092034
C15	H28	1.091174
C15	H30	1.088751
C16	H32	1.090582
C16	H31	1.090499
C16	H33	1.089305
C17	H35	1.090634
C17	H36	1.091851
C17	H34	1.090218
C18	H38	1.089680
C18	H37	1.090724
C18	H39	1.091909
C19	H41	1.089942
C19	H40	1.088866

Solvation input


CPCM Dielectric	-0.03235482Eh
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	-1250.36116378	Eh
Nuclear Repulsion	1688.15321424	Eh
Electronic Energy	-2938.51437802	Eh
One Electron Energy	-5063.90604317	Eh
Two Electron Energy	2125.39166514	Eh
Potential Energy	-2496.40483160	Eh
Kinetic Energy	1246.04366782	Eh
Virial Ratio	2.00346496
Dispersion correction	-0.023837233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.78919	17.67591	0.88672
y	-17.95777	16.25455	-1.70323
z	-7.69134	6.87036	-0.82097
μ [Debye]			5.30818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36116378	Eh
Final Single Point Energy	-1250.38500101
CPCM Dielectric	-0.03235482	Eh
Nuclear Repulsion	1688.15321424	Eh
Dispersion correction	-0.023837233	Eh

Report data

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