Cadusafos_CONF458_octanol

Title:	Cadusafos_CONF458_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387013
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_CONF458_octanol
S	1.269247	1.629838	-0.233499
S	-0.710802	-0.843624	-0.968048
P	-0.277598	0.499221	0.560796
O	-1.476718	1.547020	0.667726
O	-0.034467	-0.142602	1.875804
C	2.670850	0.423276	-0.092880
C	-1.780147	-2.061744	-0.063672
C	3.333189	0.556291	1.272977
C	-2.860965	-2.516520	-1.040826
C	3.604689	0.699826	-1.258091
C	-0.925691	-3.192478	0.474978
C	4.409871	-0.494544	1.509999
C	-3.872850	-3.456721	-0.398814
C	-2.066481	2.245065	-0.445275
C	-1.735372	3.715238	-0.386602
H	2.244935	-0.577392	-0.205827
H	-2.254574	-1.524612	0.760624
H	2.572503	0.465461	2.049255
H	3.759863	1.558534	1.370107
H	-3.384050	-1.638350	-1.426008
H	-2.396676	-3.008536	-1.901314
H	4.435938	-0.005893	-1.246625
H	4.024353	1.706207	-1.207494
H	3.095404	0.588694	-2.214862
H	-1.532399	-3.881068	1.065520
H	-0.134063	-2.820621	1.122961
H	-0.465161	-3.760520	-0.334972
H	5.258938	-0.382974	0.835074
H	4.013682	-1.504391	1.385429
H	4.794622	-0.418366	2.527723
H	-3.429454	-4.409336	-0.107493
H	-4.680497	-3.677094	-1.097670
H	-4.321820	-3.010362	0.490943
H	-3.142201	2.085876	-0.368456
H	-1.742942	1.807437	-1.392835
H	-0.668993	3.902383	-0.516178
H	-2.260677	4.228803	-1.192617
H	-2.054207	4.160512	0.555932

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	1.854739
S1	P3	2.074109
S2	C7	1.856128
S2	P3	2.080448
P3	O5	1.483339
P3	O4	1.595997
O4	C14	1.440090
C6	C10	1.518635
C6	C8	1.523795
C6	H16	1.093388
C7	C11	1.516179
C7	C9	1.526374
C7	H17	1.092271
C8	H19	1.093607
C8	H18	1.090642
C8	C12	1.523049
C9	H20	1.092321
C9	H21	1.094570
C9	C13	1.523177
C10	H23	1.091550
C10	H24	1.089556
C10	H22	1.090480
C11	H25	1.091325
C11	H26	1.088501
C11	H27	1.091228
C12	H30	1.090687
C12	H29	1.091913
C12	H28	1.090361
C13	H31	1.090387
C13	H32	1.090531
C13	H33	1.092006
C14	C15	1.508139
C14	H35	1.092733
C14	H34	1.090145
C15	H36	1.090402
C15	H38	1.090089
C15	H37	1.090575

Solvation input


CPCM Dielectric	-0.02184507Eh
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	-1683.32665659	Eh
Nuclear Repulsion	1552.44436280	Eh
Electronic Energy	-3235.77101940	Eh
One Electron Energy	-5402.72006351	Eh
Two Electron Energy	2166.94904411	Eh
Potential Energy	-3361.84726832	Eh
Kinetic Energy	1678.52061173	Eh
Virial Ratio	2.00286326
Dispersion correction	-0.016788413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.12462	-2.47028	-0.34566
y	-10.23689	10.06099	-0.17590
z	-2.43188	0.73841	-1.69347
μ [Debye]			4.41591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32665659	Eh
Final Single Point Energy	-1683.34344501
CPCM Dielectric	-0.02184507	Eh
Nuclear Repulsion	1552.4443628	Eh
Dispersion correction	-0.016788413	Eh

Report data

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