edifenphos_CONF4_octanol

Title:	edifenphos_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398305
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_CONF4_octanol
S	-0.895422	1.543386	-0.600765
S	-1.165347	-1.870718	-0.280153
P	-1.594875	-0.023210	0.616853
O	-3.171818	0.046758	0.434995
O	-1.161840	0.087602	2.026599
C	0.712132	1.838061	0.103178
C	0.608460	-1.778364	-0.358892
C	-3.859546	0.001692	-0.837231
C	1.834192	1.574688	-0.673032
C	1.217618	-1.761894	-1.608228
C	0.843305	2.391801	1.372582
C	1.374460	-1.797167	0.802962
C	-4.736739	-1.221000	-0.906135
C	3.096987	1.843125	-0.164903
C	2.602807	-1.764942	-1.693638
C	2.110692	2.642472	1.876686
C	2.757053	-1.774684	0.706404
C	3.237099	2.366087	1.112804
C	3.372235	-1.763782	-0.538986
H	-4.449784	0.915588	-0.898151
H	-3.148516	0.011819	-1.667984
H	1.725276	1.155301	-1.663876
H	0.616935	-1.746543	-2.508333
H	-0.030749	2.627395	1.963344
H	0.900043	-1.831290	1.774257
H	-5.450903	-1.246786	-0.082844
H	-5.301976	-1.198868	-1.838523
H	-4.154998	-2.143393	-0.892482
H	3.970574	1.631730	-0.767527
H	3.078668	-1.757165	-2.665590
H	2.216174	3.062880	2.868335
H	3.354663	-1.776772	1.608523
H	4.223549	2.564279	1.511722
H	4.452342	-1.755771	-0.607928

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	1.779494
S1	P3	2.103818
S2	C7	1.777954
S2	P3	2.098190
P3	O4	1.588936
P3	O5	1.478913
O4	C8	1.446914
C6	C11	1.391122
C6	C9	1.389563
C7	C12	1.391767
C7	C10	1.390031
C8	H20	1.089632
C8	H21	1.093534
C8	C13	1.506383
C9	H22	1.081443
C9	C14	1.387409
C10	C15	1.387823
C10	H23	1.082241
C11	H24	1.080960
C11	C16	1.386804
C12	H25	1.081504
C12	C17	1.386143
C13	H28	1.090604
C13	H27	1.090564
C13	H26	1.090185
C14	C18	1.387680
C14	H29	1.082127
C15	C19	1.387531
C15	H30	1.082218
C16	C18	1.388775
C16	H31	1.082237
C17	C19	1.389087
C17	H32	1.082109
C18	H33	1.082358
C19	H34	1.082335

Solvation input


CPCM Dielectric	-0.02603108Eh
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	-1830.90254079	Eh
Nuclear Repulsion	1924.94973264	Eh
Electronic Energy	-3755.85227343	Eh
One Electron Energy	-6345.20409933	Eh
Two Electron Energy	2589.35182590	Eh
Potential Energy	-3656.62358659	Eh
Kinetic Energy	1825.72104581	Eh
Virial Ratio	2.00283805
Dispersion correction	-0.019759422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32225	-2.34810	0.97415
y	-1.32100	1.30275	-0.01825
z	-4.82328	2.83447	-1.98882
μ [Debye]			5.62921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90254079	Eh
Final Single Point Energy	-1830.92230021
CPCM Dielectric	-0.02603108	Eh
Nuclear Repulsion	1924.94973264	Eh
Dispersion correction	-0.019759422	Eh

Report data

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