Cadusafos_CONF974_octanol

Title:	Cadusafos_CONF974_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386961
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_CONF974_octanol
S	1.429793	1.263566	-0.949140
S	-0.441394	-1.379144	-0.907071
P	-0.137362	0.399919	0.115115
O	-1.386199	1.291060	-0.343760
O	0.063660	0.304011	1.585941
C	2.962690	0.864905	0.007882
C	-2.085561	-2.039792	-0.360585
C	3.196043	-0.629872	0.180500
C	-2.306064	-2.035054	1.145108
C	3.044042	1.647154	1.305660
C	-3.220604	-1.385390	-1.126777
C	3.362595	-1.395632	-1.120274
C	-1.292513	-2.836326	1.941642
C	-1.622691	2.592106	0.239107
C	-3.109229	2.832317	0.285854
H	3.721143	1.254225	-0.678639
H	-1.993111	-3.078471	-0.692856
H	2.398433	-1.066642	0.786331
H	4.109188	-0.734730	0.774376
H	-2.363789	-1.008033	1.513026
H	-3.301389	-2.460479	1.306336
H	4.041865	1.529008	1.733228
H	2.322823	1.296525	2.040497
H	2.878271	2.711578	1.142541
H	-4.145703	-1.933384	-0.935845
H	-3.043426	-1.400875	-2.201666
H	-3.378380	-0.352370	-0.821533
H	3.566436	-2.448585	-0.923015
H	4.197341	-1.002427	-1.703736
H	2.470884	-1.347595	-1.745401
H	-1.275687	-3.879153	1.619484
H	-1.544073	-2.824839	3.002790
H	-0.282101	-2.442228	1.840283
H	-1.122562	3.338988	-0.379785
H	-1.195664	2.644304	1.242360
H	-3.555548	2.786171	-0.707964
H	-3.611008	2.109712	0.930042
H	-3.298091	3.827617	0.689694

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	1.850566
S1	P3	2.081946
S2	P3	2.074214
S2	C7	1.854289
P3	O5	1.487594
P3	O4	1.601341
O4	C14	1.445124
C6	H16	1.094592
C6	C10	1.517485
C6	C8	1.522698
C7	C11	1.517766
C7	C9	1.521761
C7	H17	1.094443
C8	H19	1.094312
C8	H18	1.092694
C8	C12	1.518598
C9	C13	1.517824
C9	H21	1.094373
C9	H20	1.092460
C10	H24	1.089535
C10	H22	1.091982
C10	H23	1.087696
C11	H27	1.088668
C11	H26	1.089504
C11	H25	1.092044
C12	H28	1.090492
C12	H30	1.090064
C12	H29	1.091714
C13	H31	1.091585
C13	H32	1.090619
C13	H33	1.089275
C14	H34	1.091324
C14	C15	1.506546
C14	H35	1.091601
C15	H38	1.090586
C15	H37	1.090375
C15	H36	1.090415

Solvation input


CPCM Dielectric	-0.01922617Eh
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	-1683.32425043	Eh
Nuclear Repulsion	1598.59348562	Eh
Electronic Energy	-3281.91773605	Eh
One Electron Energy	-5495.60024429	Eh
Two Electron Energy	2213.68250824	Eh
Potential Energy	-3361.85199017	Eh
Kinetic Energy	1678.52773974	Eh
Virial Ratio	2.00285757
Dispersion correction	-0.019153650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.21447	2.79451	-0.41997
y	-4.61372	4.83769	0.22398
z	7.17610	-7.49508	-0.31898
μ [Debye]			1.45636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32425043	Eh
Final Single Point Energy	-1683.34340408
CPCM Dielectric	-0.01922617	Eh
Nuclear Repulsion	1598.59348562	Eh
Dispersion correction	-0.019153650	Eh

Report data

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