Cadusafos_CONF117_octanol

Title:	Cadusafos_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387041
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_CONF117_octanol
S	1.145287	1.521004	-0.255547
S	-1.102056	-0.657203	-1.014335
P	-0.387773	0.423734	0.616055
O	-1.462581	1.543359	0.992925
O	-0.037140	-0.382413	1.811864
C	2.391294	0.181446	-0.555604
C	-2.075502	-2.042522	-0.270695
C	3.274405	0.002570	0.673151
C	-1.189026	-3.156452	0.272728
C	3.154511	0.563732	-1.812035
C	-3.111759	-1.558472	0.727515
C	4.227274	-1.178462	0.545223
C	-0.201878	-3.729038	-0.730285
C	-2.097762	2.428604	0.051249
C	-1.581715	3.837662	0.206453
H	1.829784	-0.737241	-0.746482
H	-2.596134	-2.414363	-1.158639
H	2.641762	-0.147200	1.548988
H	3.838827	0.922606	0.848907
H	-0.664307	-2.810075	1.163922
H	-1.864434	-3.950941	0.605488
H	2.488026	0.681117	-2.665908
H	3.873291	-0.216680	-2.064232
H	3.709464	1.494226	-1.678554
H	-2.658138	-1.198906	1.650669
H	-3.767205	-2.390311	0.992493
H	-3.734582	-0.765755	0.314096
H	3.686568	-2.104535	0.338966
H	4.777374	-1.322848	1.475832
H	4.963897	-1.038978	-0.246586
H	0.307959	-4.597698	-0.312408
H	0.563900	-3.003887	-1.007371
H	-0.701994	-4.050286	-1.646231
H	-3.165399	2.382960	0.266223
H	-1.958811	2.071109	-0.971866
H	-0.525567	3.921790	-0.051665
H	-2.137226	4.493807	-0.464773
H	-1.720625	4.205791	1.223118

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	2.077009
S1	C6	1.853910
S2	P3	2.082498
S2	C7	1.849245
P3	O5	1.484175
P3	O4	1.597123
O4	C14	1.440093
C6	C10	1.518967
C6	C8	1.523719
C6	H16	1.093487
C7	C9	1.523807
C7	H17	1.094426
C7	C11	1.518076
C8	H19	1.093585
C8	H18	1.090761
C8	C12	1.522879
C9	H21	1.094586
C9	H20	1.090658
C9	C13	1.519326
C10	H23	1.090546
C10	H24	1.091608
C10	H22	1.089532
C11	H27	1.089598
C11	H25	1.089621
C11	H26	1.091686
C12	H30	1.090427
C12	H29	1.090638
C12	H28	1.092024
C13	H32	1.090430
C13	H31	1.090470
C13	H33	1.091913
C14	C15	1.508588
C14	H34	1.090021
C14	H35	1.092646
C15	H38	1.090148
C15	H37	1.090717
C15	H36	1.090482

Solvation input


CPCM Dielectric	-0.02125104Eh
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	-1683.32529745	Eh
Nuclear Repulsion	1587.51039772	Eh
Electronic Energy	-3270.83569517	Eh
One Electron Energy	-5472.98310471	Eh
Two Electron Energy	2202.14740954	Eh
Potential Energy	-3361.85096635	Eh
Kinetic Energy	1678.52566890	Eh
Virial Ratio	2.00285943
Dispersion correction	-0.018305448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.59658	-7.08965	-0.49307
y	-9.76409	9.67742	-0.08668
z	-3.65610	1.95132	-1.70478
μ [Debye]			4.51618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32529745	Eh
Final Single Point Energy	-1683.3436029
CPCM Dielectric	-0.02125104	Eh
Nuclear Repulsion	1587.51039772	Eh
Dispersion correction	-0.018305448	Eh

Report data

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