Cadusafos_CONF792_octanol

Title:	Cadusafos_CONF792_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386988
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_CONF792_octanol
S	1.593434	-0.211574	-0.592955
S	-1.634398	-0.535019	-0.986711
P	-0.214130	0.509146	0.113816
O	-0.274115	1.980157	-0.518938
O	-0.392475	0.451252	1.589596
C	2.763406	0.645459	0.565328
C	-1.991603	-1.966823	0.133506
C	3.977774	1.069735	-0.256090
C	-3.390186	-2.457566	-0.234640
C	3.090550	-0.270082	1.729383
C	-0.918695	-3.029609	0.009305
C	5.012283	1.821528	0.570341
C	-3.877548	-3.566139	0.688464
C	-1.025030	3.041332	0.109694
C	-2.518760	2.875128	-0.025763
H	2.259804	1.543727	0.930328
H	-2.013593	-1.566446	1.148306
H	3.641046	1.705568	-1.077514
H	4.442362	0.189619	-0.710873
H	-4.087735	-1.618601	-0.181519
H	-3.398512	-2.810381	-1.270116
H	2.187436	-0.588899	2.247636
H	3.718783	0.246111	2.457285
H	3.624609	-1.161382	1.396005
H	-0.877865	-3.436335	-1.002232
H	-1.116975	-3.852333	0.697931
H	0.067647	-2.637971	0.256535
H	4.565430	2.667882	1.095844
H	5.799127	2.214699	-0.074359
H	5.491204	1.182834	1.312641
H	-4.915056	-3.815611	0.464250
H	-3.832044	-3.260782	1.735524
H	-3.295098	-4.481140	0.581189
H	-0.692341	3.946210	-0.396681
H	-0.733384	3.124117	1.157967
H	-2.819325	2.764427	-1.067636
H	-2.893204	2.020391	0.537303
H	-3.006193	3.767738	0.368681

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	1.856060
S1	P3	2.070326
S2	C7	1.852713
S2	P3	2.078124
P3	O5	1.487644
P3	O4	1.602451
O4	C14	1.444003
C6	C8	1.526246
C6	H16	1.092577
C6	C10	1.516662
C7	H17	1.091148
C7	C11	1.515279
C7	C9	1.527218
C8	C12	1.522626
C8	H18	1.091974
C8	H19	1.094200
C9	H21	1.093964
C9	C13	1.522687
C9	H20	1.092364
C10	H24	1.091227
C10	H23	1.091317
C10	H22	1.088965
C11	H25	1.091009
C11	H26	1.091052
C11	H27	1.089667
C12	H28	1.091854
C12	H30	1.090094
C12	H29	1.090571
C13	H31	1.090381
C13	H33	1.089946
C13	H32	1.091626
C14	H34	1.088991
C14	H35	1.091232
C14	C15	1.509040
C15	H36	1.089997
C15	H38	1.090839
C15	H37	1.089875

Solvation input


CPCM Dielectric	-0.01933109Eh
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	-1683.32630544	Eh
Nuclear Repulsion	1545.16917232	Eh
Electronic Energy	-3228.49547775	Eh
One Electron Energy	-5388.43117484	Eh
Two Electron Energy	2159.93569709	Eh
Potential Energy	-3361.85246440	Eh
Kinetic Energy	1678.52615897	Eh
Virial Ratio	2.00285974
Dispersion correction	-0.016884899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.39705	-2.31549	0.08156
y	-4.38084	4.65890	0.27806
z	8.36649	-8.38144	-0.01496
μ [Debye]			0.73752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32630544	Eh
Final Single Point Energy	-1683.34319034
CPCM Dielectric	-0.01933109	Eh
Nuclear Repulsion	1545.16917232	Eh
Dispersion correction	-0.016884899	Eh

Report data

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