Cadusafos_CONF886_octanol

Title:	Cadusafos_CONF886_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386977
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_CONF886_octanol
S	1.395376	-0.173171	-0.871326
S	-1.834521	-0.355646	-0.911376
P	-0.277814	0.566683	0.098708
O	-0.387763	2.077713	-0.419662
O	-0.263158	0.412116	1.578559
C	2.739257	0.451220	0.244143
C	-1.732132	-2.061121	-0.193706
C	3.917764	0.821068	-0.652694
C	-2.580107	-2.147503	1.069660
C	3.066076	-0.592194	1.294353
C	-2.158659	-3.025840	-1.287267
C	5.082422	1.415862	0.125798
C	-2.423428	-3.478171	1.791725
C	-0.990224	3.111778	0.388711
C	-2.495424	3.020314	0.425128
H	2.366337	1.360173	0.722217
H	-0.682149	-2.243065	0.050725
H	3.580232	1.541931	-1.400197
H	4.256163	-0.063162	-1.201113
H	-2.294436	-1.341618	1.747009
H	-3.629599	-1.980791	0.811574
H	3.474314	-1.496519	0.839998
H	2.183242	-0.869023	1.868224
H	3.804593	-0.207228	1.999681
H	-2.082196	-4.054210	-0.931892
H	-1.523713	-2.937764	-2.168253
H	-3.193039	-2.856997	-1.592499
H	4.763753	2.269755	0.726345
H	5.854939	1.766920	-0.559161
H	5.547064	0.691352	0.794358
H	-2.975129	-3.466360	2.732316
H	-1.377006	-3.679559	2.029415
H	-2.799973	-4.317758	1.207017
H	-0.671494	4.043606	-0.076763
H	-0.569798	3.084364	1.394973
H	-2.922889	3.030940	-0.577588
H	-2.842304	2.125912	0.943077
H	-2.887420	3.884153	0.963648

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	C6	1.854765
S1	P3	2.070728
S2	C7	1.853154
S2	P3	2.072269
P3	O5	1.487973
P3	O4	1.601252
O4	C14	1.444201
C6	C10	1.516069
C6	H16	1.092621
C6	C8	1.526428
C7	C9	1.524013
C7	H17	1.093304
C7	C11	1.519370
C8	C12	1.521926
C8	H18	1.091940
C8	H19	1.094139
C9	H20	1.090807
C9	H21	1.093542
C9	C13	1.522039
C10	H22	1.091284
C10	H24	1.091372
C10	H23	1.088742
C11	H25	1.090726
C11	H27	1.091612
C11	H26	1.089518
C12	H30	1.089853
C12	H28	1.091485
C12	H29	1.090501
C13	H32	1.091812
C13	H31	1.090516
C13	H33	1.090218
C14	H34	1.089293
C14	C15	1.508416
C14	H35	1.090905
C15	H37	1.090207
C15	H38	1.090817
C15	H36	1.090082

Solvation input


CPCM Dielectric	-0.01948199Eh
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	-1683.32722516	Eh
Nuclear Repulsion	1552.04189431	Eh
Electronic Energy	-3235.36911947	Eh
One Electron Energy	-5402.19320315	Eh
Two Electron Energy	2166.82408368	Eh
Potential Energy	-3361.85932885	Eh
Kinetic Energy	1678.53210369	Eh
Virial Ratio	2.00285674
Dispersion correction	-0.016928422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18687	-4.85187	0.33500
y	-6.18484	6.30909	0.12426
z	8.64509	-8.76971	-0.12462
μ [Debye]			0.96184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32722516	Eh
Final Single Point Energy	-1683.34415359
CPCM Dielectric	-0.01948199	Eh
Nuclear Repulsion	1552.04189431	Eh
Dispersion correction	-0.016928422	Eh

Report data

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