Cadusafos_CONF112_octanol

Title:	Cadusafos_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387045
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF112_octanol
S	1.537024	1.430668	-0.230143
S	-1.045839	-0.354276	-0.977688
P	-0.148236	0.593084	0.646400
O	-1.012331	1.881241	1.026537
O	0.082105	-0.252978	1.843869
C	2.480439	-0.099617	-0.691044
C	-2.091415	-1.693576	-0.242325
C	3.775601	-0.164710	0.107434
C	-1.266284	-2.911841	0.150854
C	2.708035	-0.088542	-2.190468
C	-3.006648	-1.199219	0.862705
C	3.586217	-0.354743	1.601720
C	-0.501520	-3.548918	-0.997002
C	-1.523168	2.827460	0.066251
C	-3.027274	2.757688	0.002720
H	1.855197	-0.957084	-0.429890
H	-2.708353	-1.955979	-1.107579
H	4.373485	0.729298	-0.091152
H	4.348786	-1.006836	-0.292747
H	-0.586589	-2.650923	0.963691
H	-1.968056	-3.644614	0.561872
H	3.292720	0.777383	-2.504968
H	1.765650	-0.080338	-2.737225
H	3.257453	-0.985405	-2.483714
H	-3.587833	-0.331969	0.551558
H	-2.459489	-0.941910	1.768348
H	-3.710651	-1.992808	1.120504
H	4.551936	-0.428086	2.102834
H	3.033294	-1.270187	1.818767
H	3.044700	0.476980	2.053073
H	-1.167221	-3.814344	-1.820910
H	-0.006467	-4.463345	-0.668116
H	0.268928	-2.886108	-1.393471
H	-1.089653	2.655932	-0.922249
H	-1.189316	3.809970	0.399968
H	-3.393068	3.547424	-0.654813
H	-3.368593	1.804135	-0.399966
H	-3.478207	2.905678	0.984292

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	P3	2.076048
S1	C6	1.855865
S2	C7	1.851408
S2	P3	2.083469
P3	O5	1.484187
P3	O4	1.597032
O4	C14	1.441678
C6	C8	1.522908
C6	C10	1.516639
C6	H16	1.092876
C7	C9	1.523023
C7	H17	1.094592
C7	C11	1.517607
C8	H18	1.093687
C8	H19	1.094469
C8	C12	1.518180
C9	C13	1.519311
C9	H21	1.094704
C9	H20	1.091223
C10	H22	1.091143
C10	H23	1.089541
C10	H24	1.091887
C11	H26	1.088935
C11	H27	1.091725
C11	H25	1.089363
C12	H28	1.090462
C12	H29	1.091270
C12	H30	1.090286
C13	H33	1.090915
C13	H32	1.090605
C13	H31	1.091986
C14	H35	1.090023
C14	C15	1.507063
C14	H34	1.092927
C15	H36	1.090797
C15	H37	1.089917
C15	H38	1.090287

Solvation input


CPCM Dielectric	-0.02209057Eh
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	-1683.32514015	Eh
Nuclear Repulsion	1601.23755028	Eh
Electronic Energy	-3284.56269043	Eh
One Electron Energy	-5500.42763090	Eh
Two Electron Energy	2215.86494047	Eh
Potential Energy	-3361.85680800	Eh
Kinetic Energy	1678.53166784	Eh
Virial Ratio	2.00285575
Dispersion correction	-0.019258024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27756	-0.86184	-0.58428
y	-11.67697	11.50054	-0.17643
z	-4.10032	2.25181	-1.84851
μ [Debye]			4.94803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32514015	Eh
Final Single Point Energy	-1683.34439818
CPCM Dielectric	-0.02209057	Eh
Nuclear Repulsion	1601.23755028	Eh
Dispersion correction	-0.019258024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License