iprobenfos_CONF206_octanol

Title:	iprobenfos_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398113
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF206_octanol
S	0.266487	1.020932	1.579065
P	1.252673	-0.410675	0.437846
O	2.074825	0.381904	-0.675682
O	0.206435	-1.093552	-0.536842
O	2.033155	-1.266447	1.362268
C	3.319360	1.041205	-0.316970
C	-0.547445	-2.305592	-0.264914
C	-0.691836	1.960689	0.322129
C	4.470996	0.154629	-0.738106
C	3.327690	2.391427	-0.995771
C	0.323184	-3.518938	-0.514733
C	-1.195684	-2.312995	1.104240
C	-1.944103	1.274147	-0.128944
C	-3.001168	1.072022	0.756253
C	-2.073924	0.830317	-1.440665
C	-4.156197	0.426722	0.342484
C	-3.231121	0.185581	-1.858473
C	-4.273073	-0.023213	-0.967175
H	3.354180	1.190723	0.767106
H	-1.335039	-2.271691	-1.019149
H	-0.040319	2.206073	-0.515690
H	-0.923277	2.898169	0.830657
H	4.465272	-0.016550	-1.815632
H	5.417936	0.628601	-0.478040
H	4.434544	-0.811027	-0.233802
H	2.496455	3.011819	-0.658936
H	3.271571	2.293228	-2.080978
H	4.251568	2.917338	-0.754401
H	0.785278	-3.477938	-1.501448
H	1.109694	-3.619079	0.232935
H	-0.291150	-4.419004	-0.475408
H	-1.853039	-3.180367	1.170060
H	-1.807660	-1.426417	1.267236
H	-0.468011	-2.392452	1.912008
H	-2.918353	1.413260	1.781711
H	-1.263612	0.984743	-2.142355
H	-4.967254	0.274483	1.042985
H	-3.314620	-0.157649	-2.881850
H	-5.172747	-0.530949	-1.290174

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	2.079529
S1	C8	1.838862
P2	O3	1.595011
P2	O5	1.481909
P2	O4	1.584598
O3	C6	1.453348
O4	C7	1.453038
C6	H19	1.094892
C6	C10	1.511271
C6	C9	1.513155
C7	C12	1.514877
C7	H20	1.091020
C7	C11	1.514138
C8	C13	1.497658
C8	H22	1.091345
C8	H21	1.089325
C9	H23	1.091053
C9	H25	1.090020
C9	H24	1.090403
C10	H28	1.090134
C10	H26	1.090548
C10	H27	1.091085
C11	H31	1.090446
C11	H30	1.089786
C11	H29	1.090329
C12	H34	1.090097
C12	H33	1.089543
C12	H32	1.090313
C13	C15	1.390845
C13	C14	1.393490
C14	C16	1.386257
C14	H35	1.083912
C15	C17	1.389011
C15	H36	1.082969
C16	H37	1.082447
C16	C18	1.389715
C17	H38	1.082626
C17	C18	1.386965
C18	H39	1.082376

Solvation input


CPCM Dielectric	-0.02503875Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.48838854	Eh
Nuclear Repulsion	1772.93791399	Eh
Electronic Energy	-3246.42630253	Eh
One Electron Energy	-5547.85105679	Eh
Two Electron Energy	2301.42475426	Eh
Potential Energy	-2942.10781852	Eh
Kinetic Energy	1468.61942998	Eh
Virial Ratio	2.00331533
Dispersion correction	-0.021751733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.48857	-4.45298	-0.96441
y	-3.76662	4.62035	0.85372
z	-7.06535	5.95313	-1.11221
μ [Debye]			4.32550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48838854	Eh
Final Single Point Energy	-1473.51014027
CPCM Dielectric	-0.02503875	Eh
Nuclear Repulsion	1772.93791399	Eh
Dispersion correction	-0.021751733	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License