Cadusafos_CONF803_octanol

Title:	Cadusafos_CONF803_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386986
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_CONF803_octanol
S	1.737730	-0.348828	-0.092179
S	-1.385512	-1.063893	-0.832437
P	-0.202381	0.299871	0.188240
O	-0.256855	1.587501	-0.763025
O	-0.585868	0.528564	1.607531
C	2.642110	0.860782	0.990877
C	-1.830052	-2.253823	0.513957
C	3.793902	1.469995	0.203682
C	-3.062430	-3.024793	0.050742
C	3.085573	0.154286	2.256999
C	-0.665619	-3.167575	0.838919
C	3.359317	2.325503	-0.973999
C	-4.321982	-2.185559	-0.086868
C	-1.377983	2.499008	-0.724462
C	-0.855965	3.910575	-0.650935
H	1.937491	1.654294	1.248980
H	-2.092437	-1.652836	1.386139
H	4.476254	0.681317	-0.127091
H	4.362992	2.085276	0.907524
H	-2.845093	-3.547507	-0.885591
H	-3.232732	-3.805872	0.797385
H	3.603241	0.859175	2.911252
H	3.770388	-0.667427	2.042013
H	2.233806	-0.246843	2.805707
H	-0.349155	-3.737942	-0.035114
H	-0.962639	-3.875667	1.615518
H	0.196039	-2.615456	1.213205
H	4.222473	2.794447	-1.447520
H	2.684352	3.122598	-0.656051
H	2.845600	1.738870	-1.736015
H	-4.236788	-1.433232	-0.871785
H	-4.551907	-1.665996	0.845254
H	-5.177845	-2.815377	-0.331812
H	-2.023908	2.283381	0.128767
H	-1.960342	2.340853	-1.633008
H	-0.220197	4.147999	-1.504419
H	-1.694525	4.607603	-0.657748
H	-0.288054	4.078019	0.264660

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	1.858513
S1	P3	2.064819
S2	C7	1.851034
S2	P3	2.073990
P3	O4	1.601831
P3	O5	1.487868
O4	C14	1.445427
C6	C8	1.522314
C6	C10	1.516200
C6	H16	1.092138
C7	C9	1.525686
C7	C11	1.515403
C7	H17	1.091207
C8	H19	1.094453
C8	C12	1.519108
C8	H18	1.094088
C9	H21	1.093875
C9	H20	1.094159
C9	C13	1.519777
C10	H22	1.092198
C10	H24	1.089721
C10	H23	1.091056
C11	H26	1.092118
C11	H25	1.090597
C11	H27	1.089670
C12	H28	1.090490
C12	H30	1.090281
C12	H29	1.091801
C13	H32	1.091633
C13	H33	1.090491
C13	H31	1.090573
C14	H35	1.090693
C14	C15	1.506795
C14	H34	1.091656
C15	H38	1.090355
C15	H37	1.090448
C15	H36	1.090416

Solvation input


CPCM Dielectric	-0.01979482Eh
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	-1683.32876588	Eh
Nuclear Repulsion	1561.94909834	Eh
Electronic Energy	-3245.27786421	Eh
One Electron Energy	-5422.07975798	Eh
Two Electron Energy	2176.80189376	Eh
Potential Energy	-3361.86380414	Eh
Kinetic Energy	1678.53503827	Eh
Virial Ratio	2.00285590
Dispersion correction	-0.017385666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70098	-0.72180	-0.02081
y	3.15709	-2.94523	0.21187
z	3.84685	-4.04683	-0.19998
μ [Debye]			0.74241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32876588	Eh
Final Single Point Energy	-1683.34615154
CPCM Dielectric	-0.01979482	Eh
Nuclear Repulsion	1561.94909834	Eh
Dispersion correction	-0.017385666	Eh

Report data

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