edifenphos_CONF233_octanol

Title:	edifenphos_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398329
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF233_octanol
S	-1.333562	2.099474	-0.518240
S	0.134874	-0.634037	-1.482039
P	-0.895090	0.167185	0.149713
O	-2.335420	-0.515711	0.104436
O	-0.173301	0.094341	1.442268
C	0.218371	2.852676	-0.071638
C	0.619770	-2.185291	-0.755332
C	-2.951286	-1.055892	1.297358
C	0.382181	3.353102	1.215215
C	1.737621	-2.243488	0.069788
C	1.239142	2.956868	-1.008960
C	-0.102679	-3.334961	-1.053908
C	-2.436685	-2.437457	1.613432
C	1.580575	3.956059	1.565291
C	2.130040	-3.463348	0.599441
C	2.436128	3.559931	-0.648112
C	0.301219	-4.551673	-0.523040
C	2.607698	4.057218	0.636362
C	1.414038	-4.616131	0.303886
H	-2.806147	-0.374562	2.137394
H	-4.016184	-1.079360	1.071819
H	-0.420352	3.274339	1.936590
H	2.300789	-1.346314	0.290091
H	1.106096	2.570107	-2.010878
H	-0.971653	-3.281267	-1.696574
H	-2.955176	-2.814900	2.496130
H	-2.623578	-3.131562	0.794239
H	-1.368849	-2.435709	1.833732
H	1.710788	4.344320	2.566929
H	2.999101	-3.512527	1.242357
H	3.235869	3.638092	-1.372918
H	-0.257026	-5.449224	-0.755248
H	3.543211	4.525252	0.914066
H	1.726814	-5.566466	0.716561

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	2.090971
S1	C6	1.781927
S2	P3	2.089353
S2	C7	1.780342
P3	O5	1.482223
P3	O4	1.594662
O4	C8	1.447118
C6	C11	1.389749
C6	C9	1.390414
C7	C10	1.390612
C7	C12	1.390259
C8	H20	1.091300
C8	H21	1.088773
C8	C13	1.507793
C9	C14	1.386455
C9	H22	1.081963
C10	H23	1.081949
C10	C15	1.386573
C11	C16	1.388046
C11	H24	1.082185
C12	C17	1.387567
C12	H25	1.082136
C13	H28	1.090325
C13	H26	1.091078
C13	H27	1.089857
C14	H29	1.082119
C14	C18	1.388569
C15	C19	1.388856
C15	H30	1.082140
C16	C18	1.388022
C16	H31	1.082145
C17	C19	1.387922
C17	H32	1.082200
C18	H33	1.082294
C19	H34	1.082250

Solvation input


CPCM Dielectric	-0.02429905Eh
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	-1830.90580478	Eh
Nuclear Repulsion	1875.22226845	Eh
Electronic Energy	-3706.12807323	Eh
One Electron Energy	-6246.29032820	Eh
Two Electron Energy	2540.16225497	Eh
Potential Energy	-3656.64090629	Eh
Kinetic Energy	1825.73510151	Eh
Virial Ratio	2.00283212
Dispersion correction	-0.017513265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.70901	-1.63852	0.07049
y	-10.04573	9.24715	-0.79858
z	8.87222	-8.68254	0.18968
μ [Debye]			2.09397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90580478	Eh
Final Single Point Energy	-1830.92331804
CPCM Dielectric	-0.02429905	Eh
Nuclear Repulsion	1875.22226845	Eh
Dispersion correction	-0.017513265	Eh

Report data

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