propisochlor_CONF197_octanol

Title:	propisochlor_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366198
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_CONF197_octanol
Cl	2.314651	3.302710	1.406972
O	-2.262625	0.444322	-0.958745
O	-0.460706	2.674824	0.973407
N	-0.298734	0.512115	0.317948
C	0.522669	-0.565369	-0.133986
C	0.814822	-1.620065	0.736604
C	0.994626	-0.551548	-1.455454
C	-1.727164	0.300420	0.327597
C	0.331221	-1.664950	2.162209
C	1.588260	-2.676345	0.258093
C	-3.284747	-0.491049	-1.297779
C	1.763405	-1.625172	-1.890541
C	0.220389	1.703869	0.721166
C	2.056948	-2.682507	-1.042723
C	0.723429	0.594352	-2.385158
C	-0.690904	-2.773152	2.404976
C	-4.062576	0.105515	-2.452481
C	-2.696164	-1.846902	-1.653937
C	1.732264	1.705886	0.896171
H	-2.181968	1.013853	1.017957
H	-1.912740	-0.702717	0.719806
H	1.192267	-1.831080	2.814837
H	-0.092809	-0.705981	2.461251
H	1.830693	-3.498559	0.921228
H	-3.965751	-0.610504	-0.444230
H	2.136906	-1.630900	-2.907256
H	2.658060	-3.509724	-1.398529
H	-0.331283	0.857219	-2.417891
H	1.268477	1.494896	-2.090655
H	1.041078	0.347630	-3.397381
H	-1.577593	-2.648293	1.781602
H	-1.015762	-2.773339	3.446186
H	-0.273608	-3.757868	2.190824
H	-4.873404	-0.561741	-2.745794
H	-4.504196	1.065724	-2.182311
H	-3.422620	0.255379	-3.324630
H	-2.045393	-1.775715	-2.527845
H	-3.494149	-2.553709	-1.886705
H	-2.117498	-2.277791	-0.834337
H	2.254214	1.440768	-0.020905
H	2.016470	0.980100	1.658960

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	1.774807
O2	C11	1.426393
O2	C8	1.400751
O3	C13	1.212547
N4	C8	1.444064
N4	C5	1.428257
N4	C13	1.361011
C5	C7	1.403286
C5	C6	1.398451
C6	C9	1.506066
C6	C10	1.393882
C7	C15	1.500328
C7	C12	1.390320
C8	H20	1.091985
C8	H21	1.092955
C9	H22	1.093125
C9	H23	1.090344
C9	C16	1.527019
C10	C14	1.382689
C10	H24	1.083770
C11	C17	1.514676
C11	H25	1.098445
C11	C18	1.520400
C12	C14	1.386694
C12	H26	1.083164
C13	C19	1.521971
C14	H27	1.082692
C15	H30	1.089205
C15	H29	1.093064
C15	H28	1.087469
C16	H33	1.090717
C16	H32	1.090711
C16	H31	1.091056
C17	H36	1.092084
C17	H35	1.090881
C17	H34	1.090278
C18	H37	1.091918
C18	H39	1.091908
C18	H38	1.091117
C19	H40	1.088002
C19	H41	1.090589

Solvation input


CPCM Dielectric	-0.02963260Eh
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	-1250.36940478	Eh
Nuclear Repulsion	1682.35940072	Eh
Electronic Energy	-2932.72880550	Eh
One Electron Energy	-5052.02729942	Eh
Two Electron Energy	2119.29849393	Eh
Potential Energy	-2496.41051751	Eh
Kinetic Energy	1246.04111273	Eh
Virial Ratio	2.00347364
Dispersion correction	-0.023344031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.22235	19.16357	-0.05877
y	-24.95100	21.73690	-3.21409
z	-9.64192	9.32526	-0.31666
μ [Debye]			8.21049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36940478	Eh
Final Single Point Energy	-1250.39274881
CPCM Dielectric	-0.0296326	Eh
Nuclear Repulsion	1682.35940072	Eh
Dispersion correction	-0.023344031	Eh

Report data

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