Cadusafos_CONF658_octanol

Title:	Cadusafos_CONF658_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386995
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_CONF658_octanol
S	1.656763	1.196164	-0.829433
S	-0.286004	-1.441918	-0.436149
P	-0.122249	0.562218	0.039162
O	-1.197452	1.219062	-0.953479
O	-0.307989	0.877926	1.482125
C	2.937371	0.974247	0.491557
C	-1.816231	-1.866409	0.525437
C	3.023161	-0.449929	1.023460
C	-2.703195	-2.748129	-0.343615
C	2.802902	2.018565	1.583777
C	-1.422033	-2.517560	1.836029
C	3.421237	-1.485331	-0.012562
C	-3.280136	-2.043362	-1.558699
C	-1.627559	2.584578	-0.754071
C	-2.890465	2.639992	0.067699
H	3.845390	1.184985	-0.082372
H	-2.345237	-0.931708	0.726010
H	2.084416	-0.728253	1.506705
H	3.772254	-0.438248	1.821042
H	-2.155267	-3.646076	-0.645602
H	-3.522266	-3.095218	0.294619
H	1.916708	1.860464	2.193402
H	2.761750	3.026243	1.171501
H	3.673861	1.964323	2.239964
H	-0.877719	-3.449063	1.673580
H	-2.317073	-2.747553	2.418150
H	-0.796089	-1.856921	2.434928
H	4.408106	-1.268552	-0.425273
H	2.717772	-1.529952	-0.844077
H	3.462339	-2.479790	0.433112
H	-3.966560	-2.700254	-2.093941
H	-2.504758	-1.735574	-2.260605
H	-3.837589	-1.150189	-1.269332
H	-1.793905	2.984270	-1.754247
H	-0.832129	3.178354	-0.295490
H	-3.239459	3.672204	0.124664
H	-3.684501	2.045111	-0.385354
H	-2.726199	2.286625	1.085405

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	2.078756
S1	C6	1.853164
S2	P3	2.066228
S2	C7	1.856458
P3	O5	1.488729
P3	O4	1.604008
O4	C14	1.445472
C6	H16	1.094671
C6	C10	1.517111
C6	C8	1.522681
C7	C11	1.515599
C7	C9	1.522953
C7	H17	1.092585
C8	H19	1.094264
C8	H18	1.091894
C8	C12	1.517848
C9	H21	1.094847
C9	H20	1.094409
C9	C13	1.518548
C10	H24	1.091830
C10	H22	1.087188
C10	H23	1.089532
C11	H25	1.091039
C11	H26	1.092180
C11	H27	1.089463
C12	H30	1.090534
C12	H28	1.091437
C12	H29	1.090079
C13	H32	1.090237
C13	H31	1.090490
C13	H33	1.091900
C14	H35	1.093424
C14	H34	1.089852
C14	C15	1.507749
C15	H37	1.090703
C15	H38	1.089760
C15	H36	1.091102

Solvation input


CPCM Dielectric	-0.01884245Eh
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	-1683.32650374	Eh
Nuclear Repulsion	1592.81322341	Eh
Electronic Energy	-3276.13972715	Eh
One Electron Energy	-5483.92785565	Eh
Two Electron Energy	2207.78812850	Eh
Potential Energy	-3361.86111051	Eh
Kinetic Energy	1678.53460677	Eh
Virial Ratio	2.00285481
Dispersion correction	-0.018705003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.88319	4.74726	-0.13593
y	-5.88442	5.87428	-0.01015
z	6.69386	-6.80193	-0.10807
μ [Debye]			0.44216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32650374	Eh
Final Single Point Energy	-1683.34520874
CPCM Dielectric	-0.01884245	Eh
Nuclear Repulsion	1592.81322341	Eh
Dispersion correction	-0.018705003	Eh

Report data

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