propisochlor_CONF89_octanol

Title:	propisochlor_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366169
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_CONF89_octanol
Cl	2.172449	1.748034	2.288086
O	-2.328257	0.618633	-0.914182
O	-0.526015	3.023864	0.714359
N	-0.305663	0.811103	0.269632
C	0.516811	-0.260673	-0.190622
C	0.836770	-1.307630	0.678238
C	0.951593	-0.254280	-1.524783
C	-1.730191	0.568281	0.350890
C	0.372370	-1.365041	2.109604
C	1.609901	-2.358284	0.186203
C	-3.203086	-0.462922	-1.230129
C	1.719424	-1.322582	-1.973210
C	0.183023	2.055828	0.513076
C	2.047316	-2.369441	-1.125201
C	0.644241	0.881242	-2.456109
C	-0.618304	-2.500103	2.358938
C	-4.075104	0.002149	-2.378380
C	-2.433803	-1.725647	-1.582426
C	1.690995	2.193681	0.616923
H	-2.169501	1.319957	1.008800
H	-1.880074	-0.407208	0.818512
H	1.244515	-1.510571	2.751659
H	-0.068901	-0.417274	2.416201
H	1.875789	-3.174087	0.848280
H	-3.847700	-0.670759	-0.365455
H	2.063059	-1.332832	-3.000430
H	2.647832	-3.193301	-1.489723
H	-0.398317	1.188017	-2.409825
H	1.249944	1.764553	-2.234651
H	0.865383	0.600530	-3.485221
H	-0.928150	-2.515632	3.404635
H	-0.180453	-3.473031	2.132220
H	-1.517200	-2.394492	1.749381
H	-4.790894	-0.775170	-2.646547
H	-4.640230	0.896818	-2.113089
H	-3.476991	0.224751	-3.264644
H	-1.808291	-1.573545	-2.464411
H	-3.129202	-2.537959	-1.799864
H	-1.793256	-2.064175	-0.765728
H	1.966182	3.233062	0.458942
H	2.258327	1.563847	-0.061588

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	1.795323
O2	C8	1.400223
O2	C11	1.426503
O3	C13	1.216694
N4	C8	1.447358
N4	C5	1.427235
N4	C13	1.359198
C5	C7	1.403233
C5	C6	1.397645
C6	C9	1.505912
C6	C10	1.394168
C7	C15	1.500414
C7	C12	1.389935
C8	H21	1.092114
C8	H20	1.091263
C9	H22	1.092726
C9	H23	1.089488
C9	C16	1.527078
C10	C14	1.382475
C10	H24	1.083779
C11	C18	1.519995
C11	H25	1.098355
C11	C17	1.514987
C12	C14	1.386559
C12	H26	1.083223
C13	C19	1.517817
C14	H27	1.082701
C15	H30	1.089392
C15	H29	1.093690
C15	H28	1.087741
C16	H32	1.090735
C16	H31	1.090746
C16	H33	1.091205
C17	H36	1.092133
C17	H35	1.090953
C17	H34	1.090181
C18	H39	1.091740
C18	H38	1.091197
C18	H37	1.091924
C19	H41	1.085787
C19	H40	1.086738

Solvation input


CPCM Dielectric	-0.02619523Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.36778535	Eh
Nuclear Repulsion	1716.12475112	Eh
Electronic Energy	-2966.49253647	Eh
One Electron Energy	-5119.81118082	Eh
Two Electron Energy	2153.31864435	Eh
Potential Energy	-2496.41076321	Eh
Kinetic Energy	1246.04297785	Eh
Virial Ratio	2.00347083
Dispersion correction	-0.024861256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.89700	18.06516	0.16816
y	-17.78201	15.52650	-2.25550
z	-13.15839	12.37089	-0.78750
μ [Debye]			6.08745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36778535	Eh
Final Single Point Energy	-1250.39264661
CPCM Dielectric	-0.02619523	Eh
Nuclear Repulsion	1716.12475112	Eh
Dispersion correction	-0.024861256	Eh

Report data

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