propisochlor_CONF46_gas

Title:	propisochlor_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366239
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_CONF46_gas
Cl	2.379414	1.203723	2.282042
O	-2.255701	-0.284985	-0.019101
O	-0.356852	3.041022	1.219609
N	-0.298608	0.987543	0.304150
C	0.419765	-0.085325	-0.291392
C	0.658849	-1.256708	0.430217
C	0.857676	0.058966	-1.615143
C	-1.775121	0.946328	0.367114
C	0.193821	-1.460395	1.846786
C	1.362770	-2.281023	-0.198490
C	-2.593945	-0.443632	-1.393874
C	1.551782	-0.988142	-2.206850
C	0.290506	2.102278	0.805207
C	1.805499	-2.153308	-1.501303
C	0.619063	1.326085	-2.386738
C	-0.824079	-2.589486	1.989464
C	-2.391432	-1.903249	-1.747769
C	-4.021958	0.018242	-1.639868
C	1.809903	2.127585	0.862783
H	-2.179241	1.766514	-0.240982
H	-2.079161	1.125054	1.400289
H	1.068538	-1.681427	2.463570
H	-0.222299	-0.539021	2.250619
H	1.569874	-3.192267	0.349716
H	-1.918594	0.157437	-2.015373
H	1.897420	-0.888379	-3.228400
H	2.351041	-2.961884	-1.970028
H	-0.378156	1.735812	-2.229194
H	1.326418	2.111954	-2.108768
H	0.742310	1.156532	-3.455590
H	-0.418743	-3.545334	1.655769
H	-1.719769	-2.382681	1.408027
H	-1.116748	-2.706880	3.033125
H	-2.636688	-2.074270	-2.796119
H	-1.357218	-2.207124	-1.587171
H	-3.036893	-2.544310	-1.144992
H	-4.727385	-0.576816	-1.058569
H	-4.280984	-0.083443	-2.694315
H	-4.161996	1.066247	-1.369845
H	2.127284	3.159046	0.991012
H	2.291432	1.700158	-0.013360

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	1.786662
O2	C8	1.377044
O2	C11	1.424633
O3	C13	1.213277
N4	C5	1.421892
N4	C13	1.356742
N4	C8	1.478429
C5	C7	1.401750
C5	C6	1.396431
C6	C9	1.504795
C6	C10	1.392838
C7	C15	1.502626
C7	C12	1.388645
C8	H20	1.098089
C8	H21	1.091711
C9	H23	1.088654
C9	H22	1.092890
C9	C16	1.526867
C10	H24	1.083415
C10	C14	1.381898
C11	C17	1.515498
C11	H25	1.097107
C11	C18	1.520875
C12	C14	1.385562
C12	H26	1.083043
C13	C19	1.520698
C14	H27	1.082180
C15	H30	1.089212
C15	H29	1.093256
C15	H28	1.089560
C16	H31	1.090548
C16	H32	1.087703
C16	H33	1.090259
C17	H35	1.089830
C17	H34	1.090154
C17	H36	1.091292
C18	H39	1.091255
C18	H38	1.090547
C18	H37	1.090702
C19	H41	1.087286
C19	H40	1.086777

Total SCF energy

	Value	Units
Total Energy	-1250.34357188	Eh
Nuclear Repulsion	1740.03519538	Eh
Electronic Energy	-2990.37876726	Eh
One Electron Energy	-5167.34971891	Eh
Two Electron Energy	2176.97095166	Eh
Potential Energy	-2496.43505282	Eh
Kinetic Energy	1246.09148094	Eh
Virial Ratio	2.00341234
Dispersion correction	-0.026039230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.84116	18.84646	0.00530
y	-12.95417	12.12313	-0.83104
z	-15.43568	13.97307	-1.46261
μ [Debye]			4.27587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34357188	Eh
Final Single Point Energy	-1250.36961111
Nuclear Repulsion	1740.03519538	Eh
Dispersion correction	-0.026039230	Eh

Report data

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