Cadusafos_CONF194_octanol

Title:	Cadusafos_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387033
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_CONF194_octanol
S	1.503789	0.004576	-0.455545
S	-1.666982	-0.834085	-0.648993
P	-0.329537	0.283283	0.484830
O	-0.772894	1.795193	0.206829
O	-0.313598	0.002220	1.942796
C	2.657725	0.711810	0.813114
C	-1.609707	-2.463621	0.233381
C	3.729372	1.525691	0.098293
C	-2.929386	-3.174647	-0.048285
C	3.232419	-0.419639	1.642835
C	-0.411320	-3.282340	-0.202274
C	3.213351	2.786275	-0.573067
C	-4.158168	-2.485804	0.520606
C	-0.931917	2.345087	-1.113297
C	-0.846417	3.846779	-1.026378
H	2.075180	1.379935	1.450391
H	-1.546179	-2.237157	1.298430
H	4.255340	0.894805	-0.624459
H	4.470513	1.799406	0.855507
H	-3.043019	-3.334107	-1.124751
H	-2.838490	-4.170641	0.395324
H	2.448052	-0.981804	2.147678
H	3.900398	-0.017637	2.407344
H	3.806974	-1.113415	1.027647
H	-0.407507	-4.233207	0.334363
H	0.529611	-2.779038	0.015657
H	-0.441617	-3.498850	-1.270356
H	2.530259	2.562445	-1.392910
H	4.037810	3.369950	-0.983413
H	2.684093	3.421689	0.139406
H	-4.046883	-2.301413	1.590642
H	-5.042958	-3.108260	0.383589
H	-4.355981	-1.528019	0.039127
H	-1.902632	2.036363	-1.509363
H	-0.156189	1.957157	-1.779412
H	-1.619879	4.257827	-0.377754
H	0.127399	4.170913	-0.659140
H	-0.987130	4.269367	-2.021626

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	2.079199
S1	C6	1.855059
S2	P3	2.079140
S2	C7	1.853983
P3	O5	1.484896
P3	O4	1.599913
O4	C14	1.438890
C6	H16	1.091729
C6	C10	1.516208
C6	C8	1.523745
C7	C9	1.525269
C7	C11	1.515331
C7	H17	1.090711
C8	C12	1.518576
C8	H19	1.094341
C8	H18	1.094089
C9	H20	1.094129
C9	H21	1.094100
C9	C13	1.519226
C10	H24	1.090823
C10	H23	1.091914
C10	H22	1.089095
C11	H27	1.090226
C11	H25	1.091852
C11	H26	1.089109
C12	H30	1.091551
C12	H28	1.090347
C12	H29	1.090318
C13	H31	1.091495
C13	H32	1.090449
C13	H33	1.090094
C14	C15	1.506633
C14	H34	1.092916
C14	H35	1.093596
C15	H38	1.090367
C15	H36	1.089916
C15	H37	1.090066

Solvation input


CPCM Dielectric	-0.02160584Eh
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	-1683.32736022	Eh
Nuclear Repulsion	1564.91112137	Eh
Electronic Energy	-3248.23848160	Eh
One Electron Energy	-5427.68390034	Eh
Two Electron Energy	2179.44541874	Eh
Potential Energy	-3361.85542476	Eh
Kinetic Energy	1678.52806454	Eh
Virial Ratio	2.00285923
Dispersion correction	-0.017479620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.86056	-4.29635	0.56421
y	0.22502	-0.19978	0.02524
z	-1.46082	0.11130	-1.34951
μ [Debye]			3.71847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32736022	Eh
Final Single Point Energy	-1683.34483984
CPCM Dielectric	-0.02160584	Eh
Nuclear Repulsion	1564.91112137	Eh
Dispersion correction	-0.017479620	Eh

Report data

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