Cadusafos_CONF960_octanol

Title:	Cadusafos_CONF960_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386965
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_CONF960_octanol
S	1.612338	-0.292473	-0.444051
S	-1.579908	-0.985293	-0.880049
P	-0.289635	0.290736	0.124365
O	-0.460647	1.659212	-0.689113
O	-0.516282	0.382843	1.591818
C	2.627458	0.861274	0.599037
C	-1.825042	-2.333219	0.366285
C	3.816249	1.299480	-0.251762
C	-3.150965	-3.018170	0.050963
C	3.008482	0.179970	1.898560
C	-0.658528	-3.300424	0.346187
C	4.710629	2.301872	0.464100
C	-4.380069	-2.148877	0.256071
C	-1.536761	2.576304	-0.389426
C	-0.959904	3.951453	-0.172972
H	2.009015	1.738071	0.806086
H	-1.897330	-1.848024	1.340953
H	3.440966	1.747349	-1.174224
H	4.404769	0.424718	-0.544537
H	-3.130157	-3.419435	-0.966806
H	-3.212581	-3.886342	0.713814
H	2.127558	-0.162593	2.439196
H	3.540979	0.873844	2.551546
H	3.656381	-0.679973	1.721306
H	-0.544842	-3.768662	-0.632229
H	-0.824328	-4.091066	1.081312
H	0.281863	-2.811160	0.598860
H	4.136633	3.154088	0.833438
H	5.468225	2.688320	-0.218457
H	5.234054	1.858986	1.311590
H	-4.414034	-1.747821	1.270710
H	-5.290173	-2.729370	0.101252
H	-4.410968	-1.304997	-0.433953
H	-2.094218	2.250262	0.490715
H	-2.219805	2.562213	-1.239762
H	-1.769458	4.659729	0.007547
H	-0.296329	3.972980	0.692226
H	-0.405500	4.294939	-1.046853

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	1.857319
S1	P3	2.068993
S2	C7	1.852119
S2	P3	2.074103
P3	O4	1.601161
P3	O5	1.487707
O4	C14	1.445300
C6	C8	1.526141
C6	C10	1.515953
C6	H16	1.092755
C7	H17	1.091154
C7	C11	1.515468
C7	C9	1.525339
C8	C12	1.522223
C8	H18	1.091952
C8	H19	1.094204
C9	C13	1.519354
C9	H20	1.094212
C9	H21	1.094025
C10	H23	1.091515
C10	H22	1.088882
C10	H24	1.091189
C11	H26	1.092251
C11	H25	1.090628
C11	H27	1.089751
C12	H29	1.090494
C12	H28	1.091858
C12	H30	1.090120
C13	H32	1.090518
C13	H31	1.091555
C13	H33	1.090514
C14	C15	1.506868
C14	H35	1.090788
C14	H34	1.091655
C15	H36	1.090697
C15	H37	1.090579
C15	H38	1.090419

Solvation input


CPCM Dielectric	-0.01964387Eh
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	-1683.32819678	Eh
Nuclear Repulsion	1545.42890275	Eh
Electronic Energy	-3228.75709953	Eh
One Electron Energy	-5388.94961662	Eh
Two Electron Energy	2160.19251709	Eh
Potential Energy	-3361.85339403	Eh
Kinetic Energy	1678.52519725	Eh
Virial Ratio	2.00286144
Dispersion correction	-0.016623100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79239	-3.77154	0.02085
y	2.66574	-2.40379	0.26195
z	7.23651	-7.41222	-0.17571
μ [Debye]			0.80350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32819678	Eh
Final Single Point Energy	-1683.34481988
CPCM Dielectric	-0.01964387	Eh
Nuclear Repulsion	1545.42890275	Eh
Dispersion correction	-0.016623100	Eh

Report data

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