Cadusafos_CONF549_octanol

Title:	Cadusafos_CONF549_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387005
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_CONF549_octanol
S	1.680306	1.356627	-0.803112
S	-0.258010	-1.327345	-0.797072
P	-0.110396	0.605064	-0.058876
O	-1.146519	1.419900	-0.972271
O	-0.322465	0.709005	1.409179
C	2.958367	0.900419	0.454766
C	-1.397093	-2.111701	0.431967
C	3.040198	-0.595575	0.726139
C	-2.830142	-1.629059	0.248013
C	2.826911	1.733273	1.716536
C	-1.230251	-3.611435	0.244487
C	3.420350	-1.433495	-0.481515
C	-3.785927	-2.210548	1.281357
C	-1.472347	2.789128	-0.643680
C	-2.733778	2.866925	0.180318
H	3.868059	1.206857	-0.070973
H	-1.029040	-1.830336	1.420053
H	2.102697	-0.949621	1.162256
H	3.796712	-0.728022	1.505664
H	-2.860422	-0.540287	0.322405
H	-3.168880	-1.880058	-0.760529
H	2.776252	2.798237	1.492063
H	3.702668	1.567538	2.347198
H	1.945286	1.463263	2.294272
H	-1.813603	-4.146868	0.994318
H	-0.191331	-3.918768	0.364701
H	-1.573366	-3.937628	-0.739228
H	4.393936	-1.135983	-0.875447
H	2.693498	-1.343395	-1.288221
H	3.480899	-2.489022	-0.213862
H	-3.905500	-3.289259	1.177601
H	-4.775249	-1.764281	1.173961
H	-3.444237	-2.007948	2.298309
H	-1.597742	3.296018	-1.599869
H	-0.638631	3.271987	-0.126997
H	-2.991500	3.914703	0.341585
H	-3.573717	2.393073	-0.328609
H	-2.607950	2.401349	1.157581

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	2.079747
S1	C6	1.850357
S2	P3	2.073868
S2	C7	1.850206
P3	O5	1.486931
P3	O4	1.603683
O4	C14	1.445310
C6	H16	1.094461
C6	C10	1.517561
C6	C8	1.522609
C7	C11	1.520588
C7	H17	1.091303
C7	C9	1.523290
C8	H19	1.094310
C8	H18	1.092911
C8	C12	1.518240
C9	H20	1.091731
C9	H21	1.093115
C9	C13	1.522975
C10	H22	1.089542
C10	H23	1.091858
C10	H24	1.088093
C11	H25	1.090520
C11	H27	1.091707
C11	H26	1.090073
C12	H30	1.090615
C12	H28	1.091589
C12	H29	1.089590
C13	H32	1.090617
C13	H33	1.091783
C13	H31	1.090266
C14	H35	1.093250
C14	C15	1.508719
C14	H34	1.089476
C15	H38	1.089787
C15	H36	1.090993
C15	H37	1.090431

Solvation input


CPCM Dielectric	-0.01848321Eh
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	-1683.32619568	Eh
Nuclear Repulsion	1586.32468850	Eh
Electronic Energy	-3269.65088419	Eh
One Electron Energy	-5470.90231339	Eh
Two Electron Energy	2201.25142920	Eh
Potential Energy	-3361.85951037	Eh
Kinetic Energy	1678.53331468	Eh
Virial Ratio	2.00285540
Dispersion correction	-0.018449300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.94652	5.07354	0.12702
y	-8.17219	8.06755	-0.10463
z	10.18983	-10.10572	0.08410
μ [Debye]			0.46976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32619568	Eh
Final Single Point Energy	-1683.34464498
CPCM Dielectric	-0.01848321	Eh
Nuclear Repulsion	1586.3246885	Eh
Dispersion correction	-0.018449300	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License