Cadusafos_CONF1136_octanol

Title:	Cadusafos_CONF1136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387043
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_CONF1136_octanol
S	1.362396	0.379397	-1.087972
S	-1.891040	-0.219826	-0.854219
P	-0.326844	0.818384	0.036723
O	-0.639878	2.321369	-0.410972
O	-0.138141	0.579901	1.492683
C	2.663142	0.149381	0.210282
C	-1.490223	-1.943435	-0.313866
C	3.990986	0.484418	-0.468378
C	-2.104984	-2.230402	1.050576
C	2.606271	-1.256475	0.775058
C	-1.979903	-2.871096	-1.413609
C	5.176065	0.381413	0.482161
C	-1.711828	-3.596184	1.597627
C	-1.886045	3.001010	-0.146019
C	-2.282529	3.029138	1.310613
H	2.470947	0.882158	0.995025
H	-0.399740	-2.011010	-0.255290
H	3.939335	1.499557	-0.867862
H	4.149170	-0.181768	-1.321662
H	-1.786015	-1.461196	1.754524
H	-3.193409	-2.155844	0.977972
H	1.626902	-1.483412	1.193655
H	3.332537	-1.371099	1.581868
H	2.832327	-2.000208	0.009382
H	-3.064306	-2.822745	-1.528496
H	-1.717653	-3.902670	-1.176676
H	-1.522673	-2.631344	-2.373076
H	5.363670	-0.644051	0.800537
H	5.023579	0.987440	1.377306
H	6.083067	0.739453	-0.006078
H	-0.626539	-3.713867	1.632223
H	-2.117349	-4.415919	1.003951
H	-2.085513	-3.719151	2.614823
H	-2.675198	2.554584	-0.755859
H	-1.725055	4.012558	-0.515673
H	-2.563958	2.047183	1.689820
H	-1.488322	3.433348	1.938083
H	-3.152483	3.678815	1.415130

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	2.076338
S1	C6	1.852110
S2	C7	1.850260
S2	P3	2.078068
P3	O4	1.599183
P3	O5	1.487381
O4	C14	1.443968
C6	C10	1.516126
C6	C8	1.528397
C6	H16	1.090744
C7	C11	1.519795
C7	C9	1.523805
C7	H17	1.094144
C8	C12	1.522677
C8	H18	1.092137
C8	H19	1.094038
C9	H21	1.093389
C9	C13	1.522891
C9	H20	1.090395
C10	H23	1.091578
C10	H22	1.088985
C10	H24	1.091100
C11	H26	1.090439
C11	H25	1.091543
C11	H27	1.089549
C12	H29	1.091698
C12	H30	1.090515
C12	H28	1.090016
C13	H33	1.090619
C13	H32	1.090350
C13	H31	1.092199
C14	C15	1.509890
C14	H35	1.088940
C14	H34	1.092686
C15	H38	1.090791
C15	H36	1.089604
C15	H37	1.089894

Solvation input


CPCM Dielectric	-0.01970673Eh
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	-1683.32472779	Eh
Nuclear Repulsion	1560.38182499	Eh
Electronic Energy	-3243.70655277	Eh
One Electron Energy	-5418.84607496	Eh
Two Electron Energy	2175.13952219	Eh
Potential Energy	-3361.84300544	Eh
Kinetic Energy	1678.51827765	Eh
Virial Ratio	2.00286351
Dispersion correction	-0.017378774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35236	-6.39654	-0.04418
y	-13.03295	12.55806	-0.47489
z	9.32687	-9.65875	-0.33188
μ [Debye]			1.47690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32472779	Eh
Final Single Point Energy	-1683.34210656
CPCM Dielectric	-0.01970673	Eh
Nuclear Repulsion	1560.38182499	Eh
Dispersion correction	-0.017378774	Eh

Report data

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