propisochlor_CONF223_octanol

Title:	propisochlor_CONF223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366191
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_CONF223_octanol
Cl	1.794739	3.357672	1.300953
O	-2.179044	0.110684	-1.127741
O	-0.823406	2.220293	0.814903
N	-0.243517	0.138509	0.156930
C	0.776680	-0.797410	-0.197240
C	1.218153	-1.719369	0.756510
C	1.297708	-0.779631	-1.499236
C	-1.619824	-0.282064	0.094518
C	0.680708	-1.761759	2.162314
C	2.192247	-2.642615	0.380697
C	-3.575396	-0.156649	-1.233863
C	2.270519	-1.715557	-1.830548
C	0.038911	1.399427	0.582743
C	2.712671	-2.644438	-0.900249
C	0.847290	0.222548	-2.521227
C	-0.245690	-2.950429	2.406278
C	-4.391125	0.976674	-0.634245
C	-3.884868	-0.364658	-2.702406
C	1.518473	1.678389	0.796590
H	-2.162801	0.139570	0.946456
H	-1.641578	-1.372388	0.194174
H	1.524242	-1.826262	2.853991
H	0.156421	-0.837719	2.407739
H	2.549459	-3.361787	1.108583
H	-3.809476	-1.086648	-0.696584
H	2.687754	-1.714968	-2.830149
H	3.471606	-3.365657	-1.175744
H	1.392763	0.085119	-3.453813
H	-0.214927	0.130138	-2.742559
H	1.016803	1.250939	-2.195353
H	-1.116885	-2.924362	1.750710
H	-0.606179	-2.949678	3.435829
H	0.267275	-3.898277	2.237533
H	-5.456925	0.756079	-0.708989
H	-4.167784	1.132614	0.422448
H	-4.204770	1.913867	-1.162303
H	-3.320758	-1.204199	-3.111492
H	-3.647642	0.525862	-3.288336
H	-4.945206	-0.579598	-2.838722
H	2.099287	1.502656	-0.107127
H	1.911556	1.023379	1.575102

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	1.775020
O2	C8	1.400320
O2	C11	1.425667
O3	C13	1.212976
N4	C13	1.360513
N4	C8	1.440485
N4	C5	1.429050
C5	C7	1.402491
C5	C6	1.398051
C6	C9	1.505632
C6	C10	1.393728
C7	C15	1.500568
C7	C12	1.389995
C8	H21	1.095085
C8	H20	1.094713
C9	H23	1.090395
C9	H22	1.092761
C9	C16	1.526653
C10	C14	1.382631
C10	H24	1.083802
C11	H25	1.099254
C11	C18	1.515143
C11	C17	1.519663
C12	H26	1.083184
C12	C14	1.387002
C13	C19	1.520741
C14	H27	1.082606
C15	H30	1.092024
C15	H28	1.089102
C15	H29	1.088959
C16	H32	1.090838
C16	H31	1.090610
C16	H33	1.090882
C17	H35	1.091237
C17	H36	1.091744
C17	H34	1.090953
C18	H39	1.090458
C18	H37	1.091055
C18	H38	1.092070
C19	H41	1.090703
C19	H40	1.088546

Solvation input


CPCM Dielectric	-0.03009958Eh
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	-1250.37133160	Eh
Nuclear Repulsion	1660.57701575	Eh
Electronic Energy	-2910.94834735	Eh
One Electron Energy	-5008.78366102	Eh
Two Electron Energy	2097.83531367	Eh
Potential Energy	-2496.41198721	Eh
Kinetic Energy	1246.04065561	Eh
Virial Ratio	2.00347555
Dispersion correction	-0.021657155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.99121	19.26372	0.27251
y	-20.30033	17.48405	-2.81628
z	-7.56592	7.36976	-0.19616
μ [Debye]			7.20911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3713316	Eh
Final Single Point Energy	-1250.39298876
CPCM Dielectric	-0.03009958	Eh
Nuclear Repulsion	1660.57701575	Eh
Dispersion correction	-0.021657155	Eh

Report data

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