Phoxim_CONF84_octanol

Title:	Phoxim_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395813
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Phoxim_CONF84_octanol
S	-1.927555	-0.560837	2.136823
P	-1.907843	-0.381874	0.233194
O	-2.838884	-1.321541	-0.639303
O	-2.153543	1.065408	-0.371870
O	-0.519437	-0.870163	-0.520306
N	0.553842	-0.172673	-0.063317
N	1.692041	-2.278040	-2.515436
C	-4.119550	-1.781967	-0.155697
C	-2.140690	2.300877	0.372875
C	2.902874	0.133514	-0.227815
C	-5.138970	-0.673719	-0.070460
C	-0.790110	2.967266	0.316642
C	4.015215	0.096966	-1.065531
C	2.985744	0.785454	1.004419
C	1.642537	-0.496181	-0.638810
C	5.194827	0.716276	-0.680024
C	4.166227	1.398742	1.382616
C	5.272972	1.367563	0.541734
C	1.659720	-1.487784	-1.681600
H	-4.425760	-2.541250	-0.872837
H	-3.982979	-2.268557	0.812127
H	-2.903797	2.920725	-0.095944
H	-2.447636	2.112818	1.403548
H	-6.104167	-1.105243	0.197718
H	-4.886463	0.060923	0.695831
H	-5.256178	-0.159420	-1.024413
H	-0.862991	3.951035	0.782153
H	-0.031870	2.398821	0.854041
H	-0.456304	3.109711	-0.711678
H	3.970328	-0.404383	-2.024610
H	2.134941	0.798347	1.672887
H	6.053300	0.686780	-1.337775
H	4.225897	1.896312	2.341587
H	6.195938	1.845162	0.843847

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.912124
P2	O4	1.587796
P2	O3	1.584633
P2	O5	1.653439
O3	C8	1.444290
O4	C9	1.442634
O5	N6	1.359139
N6	C15	1.273227
N7	C19	1.149274
C8	C11	1.508210
C8	H20	1.088377
C8	H21	1.091836
C9	H23	1.091727
C9	C12	1.507084
C9	H22	1.089190
C10	C13	1.392985
C10	C15	1.467611
C10	C14	1.396529
C11	H24	1.090751
C11	H26	1.090077
C11	H25	1.091174
C12	H29	1.090486
C12	H27	1.090786
C12	H28	1.089429
C13	C16	1.386955
C13	H30	1.083143
C14	C17	1.383002
C14	H31	1.082073
C15	C19	1.439091
C16	C18	1.386713
C16	H32	1.081888
C17	H33	1.082017
C17	C18	1.390302
C18	H34	1.082238

Solvation input


CPCM Dielectric	-0.02175696Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.16025146	Eh
Nuclear Repulsion	1727.60057373	Eh
Electronic Energy	-3268.76082519	Eh
One Electron Energy	-5548.10287966	Eh
Two Electron Energy	2279.34205447	Eh
Potential Energy	-3077.45257174	Eh
Kinetic Energy	1536.29232028	Eh
Virial Ratio	2.00316862
Dispersion correction	-0.015378414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.61091	6.53156	-0.07935
y	13.01763	-11.03041	1.98721
z	2.66362	-2.14014	0.52348
μ [Debye]			5.22730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.16025146	Eh
Final Single Point Energy	-1541.17562988
CPCM Dielectric	-0.02175696	Eh
Nuclear Repulsion	1727.60057373	Eh
Dispersion correction	-0.015378414	Eh

Report data

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