edifenphos_CONF53_octanol

Title:	edifenphos_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398300
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_CONF53_octanol
S	-0.899873	1.273946	-0.687793
S	-1.067966	-2.104822	-0.282628
P	-1.487244	-0.262727	0.626445
O	-3.077286	-0.246697	0.582615
O	-0.943029	-0.105154	1.993689
C	0.593668	1.822197	0.103962
C	0.693056	-1.931461	-0.460467
C	-3.869096	-0.291399	-0.626398
C	0.535579	2.584872	1.265270
C	1.232423	-1.854814	-1.739336
C	1.813588	1.539156	-0.497040
C	1.521070	-1.932172	0.657874
C	-5.099593	0.552656	-0.425766
C	1.712670	3.043894	1.837109
C	2.609440	-1.779028	-1.897497
C	2.985365	2.009788	0.078165
C	2.893739	-1.832676	0.489716
C	2.937057	2.755512	1.247760
C	3.439579	-1.759617	-0.785248
H	-3.295033	0.070244	-1.484150
H	-4.131368	-1.332872	-0.819521
H	-0.417914	2.822591	1.717041
H	0.584535	-1.854123	-2.606120
H	1.851579	0.950714	-1.404151
H	1.102140	-2.012767	1.651309
H	-5.724476	0.487153	-1.316693
H	-5.689271	0.204898	0.422183
H	-4.842738	1.600314	-0.270019
H	1.671727	3.632527	2.744326
H	3.030980	-1.724347	-2.892656
H	3.936263	1.785972	-0.387513
H	3.537984	-1.819965	1.359288
H	3.852917	3.116835	1.698318
H	4.512483	-1.690625	-0.910982

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	1.777110
S1	P3	2.105609
S2	P3	2.096550
S2	C7	1.778449
P3	O5	1.479985
P3	O4	1.590727
O4	C8	1.445916
C6	C9	1.390570
C6	C11	1.389072
C7	C12	1.391508
C7	C10	1.390071
C8	H20	1.093651
C8	H21	1.091215
C8	C13	1.505591
C9	H22	1.081553
C9	C14	1.386811
C10	C15	1.388141
C10	H23	1.082162
C11	H24	1.081923
C11	C16	1.387594
C12	H25	1.081162
C12	C17	1.386505
C13	H28	1.089871
C13	H26	1.090193
C13	H27	1.089804
C14	C18	1.389108
C14	H29	1.082224
C15	C19	1.388022
C15	H30	1.082140
C16	C18	1.387945
C16	H31	1.082200
C17	C19	1.388817
C17	H32	1.082298
C18	H33	1.082754
C19	H34	1.082447

Solvation input


CPCM Dielectric	-0.02650829Eh
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	-1830.90333578	Eh
Nuclear Repulsion	1912.61180782	Eh
Electronic Energy	-3743.51514360	Eh
One Electron Energy	-6320.60038276	Eh
Two Electron Energy	2577.08523915	Eh
Potential Energy	-3656.61938003	Eh
Kinetic Energy	1825.71604425	Eh
Virial Ratio	2.00284124
Dispersion correction	-0.018996664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.53451	-0.82342	0.71109
y	4.26972	-4.03586	0.23386
z	-3.59934	1.72804	-1.87131
μ [Debye]			5.12293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90333578	Eh
Final Single Point Energy	-1830.92233245
CPCM Dielectric	-0.02650829	Eh
Nuclear Repulsion	1912.61180782	Eh
Dispersion correction	-0.018996664	Eh

Report data

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