propisochlor_CONF27_octanol

Title:	propisochlor_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366188
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_CONF27_octanol
Cl	1.248962	3.037001	0.773972
O	-2.284716	-0.268475	-1.091092
O	-1.247495	1.419298	1.676288
N	-0.384242	-0.213906	0.369308
C	0.752579	-0.921461	-0.133636
C	1.243256	-2.008078	0.597481
C	1.322095	-0.542440	-1.355890
C	-1.703146	-0.766898	0.068455
C	0.655189	-2.442080	1.914258
C	2.342760	-2.701205	0.096302
C	-3.192998	0.831260	-0.983853
C	2.425953	-1.254780	-1.814111
C	-0.280841	0.865698	1.183466
C	2.935535	-2.325272	-1.095628
C	0.774392	0.588250	-2.174473
C	1.460305	-1.942848	3.110844
C	-2.546483	2.125169	-1.449348
C	-4.415068	0.491713	-1.818740
C	1.109915	1.397631	1.484983
H	-2.350671	-0.627772	0.937750
H	-1.563348	-1.837582	-0.082546
H	-0.378977	-2.112788	2.016586
H	0.629652	-3.533733	1.937588
H	2.733251	-3.545569	0.652572
H	-3.502763	0.941773	0.061413
H	2.887906	-0.967789	-2.750932
H	3.793195	-2.869076	-1.470817
H	1.452513	0.830738	-2.991930
H	-0.188590	0.327268	-2.612637
H	0.627813	1.496623	-1.590283
H	1.475060	-0.853607	3.162856
H	2.494478	-2.286834	3.066132
H	1.028061	-2.309983	4.042396
H	-3.253983	2.949745	-1.349479
H	-1.663218	2.384341	-0.866176
H	-2.255510	2.066074	-2.500059
H	-5.145942	1.299794	-1.768745
H	-4.900339	-0.418032	-1.462324
H	-4.149827	0.349214	-2.868587
H	1.931510	0.802657	1.100419
H	1.219471	1.499893	2.563559

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	1.792318
O2	C11	1.430347
O2	C8	1.389676
O3	C13	1.218100
N4	C8	1.461445
N4	C13	1.356130
N4	C5	1.430367
C5	C7	1.400682
C5	C6	1.398582
C6	C10	1.393024
C6	C9	1.506015
C7	C15	1.499505
C7	C12	1.391365
C8	H21	1.090279
C8	H20	1.092849
C9	H23	1.092201
C9	C16	1.526192
C9	H22	1.090139
C10	H24	1.083914
C10	C14	1.383259
C11	H25	1.095787
C11	C17	1.519496
C11	C18	1.518481
C12	H26	1.083235
C12	C14	1.386306
C13	C19	1.519233
C14	H27	1.082622
C15	H28	1.089442
C15	H29	1.089694
C15	H30	1.089910
C16	H32	1.090798
C16	H33	1.090602
C16	H31	1.090582
C17	H34	1.091080
C17	H36	1.091857
C17	H35	1.089687
C18	H39	1.092171
C18	H38	1.090943
C18	H37	1.090720
C19	H41	1.088938
C19	H40	1.084851

Solvation input


CPCM Dielectric	-0.02428135Eh
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	-1250.36802299	Eh
Nuclear Repulsion	1698.66541696	Eh
Electronic Energy	-2949.03343996	Eh
One Electron Energy	-5085.00153135	Eh
Two Electron Energy	2135.96809139	Eh
Potential Energy	-2496.39687739	Eh
Kinetic Energy	1246.02885439	Eh
Virial Ratio	2.00348240
Dispersion correction	-0.024290193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.78542	11.57828	0.79286
y	-10.98194	9.25233	-1.72960
z	-4.35985	4.38129	0.02144
μ [Debye]			4.83651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36802299	Eh
Final Single Point Energy	-1250.39231319
CPCM Dielectric	-0.02428135	Eh
Nuclear Repulsion	1698.66541696	Eh
Dispersion correction	-0.024290193	Eh

Report data

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