edifenphos_CONF57_octanol

Title:	edifenphos_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398298
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_CONF57_octanol
S	-1.020216	1.187574	-0.959195
S	-0.896716	-2.185600	-0.328885
P	-1.611264	-0.342641	0.349562
O	-3.130313	-0.560488	-0.076096
O	-1.320678	-0.045792	1.772166
C	0.547676	1.684405	-0.279960
C	0.855499	-1.888150	-0.230573
C	-4.230201	-0.014816	0.691262
C	0.633133	2.297272	0.966042
C	1.479414	-1.659359	0.991717
C	1.682678	1.525047	-1.066848
C	1.602290	-1.961366	-1.401080
C	-4.428058	1.458578	0.442194
C	1.869556	2.714665	1.435586
C	2.853142	-1.474886	1.031217
C	2.911412	1.963820	-0.595819
C	2.979884	-1.804814	-1.346243
C	3.008475	2.549115	0.658606
C	3.605104	-1.553130	-0.133662
H	-5.098028	-0.585206	0.365501
H	-4.073539	-0.221101	1.750934
H	-0.253065	2.452013	1.565213
H	0.903400	-1.627275	1.906272
H	1.608778	1.059021	-2.040266
H	1.112846	-2.137838	-2.350082
H	-5.318320	1.787353	0.980029
H	-3.589075	2.054442	0.802167
H	-4.580231	1.671115	-0.616153
H	1.939854	3.179998	2.410168
H	3.337622	-1.282337	1.979489
H	3.793642	1.838299	-1.209872
H	3.561733	-1.867842	-2.256556
H	3.969718	2.881438	1.028475
H	4.678330	-1.419425	-0.094310

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	1.779462
S1	P3	2.098509
S2	C7	1.780000
S2	P3	2.089825
P3	O4	1.592530
P3	O5	1.482013
O4	C8	1.447878
C6	C9	1.391197
C6	C11	1.390258
C7	C12	1.390375
C7	C10	1.391261
C8	C13	1.507339
C8	H20	1.088388
C8	H21	1.090872
C9	H22	1.080878
C9	C14	1.386878
C10	C15	1.386621
C10	H23	1.081310
C11	H24	1.081750
C11	C16	1.387147
C12	H25	1.082267
C12	C17	1.387545
C13	H27	1.090196
C13	H28	1.090150
C13	H26	1.090837
C14	C18	1.388611
C14	H29	1.082260
C15	H30	1.082135
C15	C19	1.388709
C16	C18	1.387650
C16	H31	1.082195
C17	H32	1.082216
C17	C19	1.387299
C18	H33	1.082234
C19	H34	1.082238

Solvation input


CPCM Dielectric	-0.02274132Eh
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	-1830.90415850	Eh
Nuclear Repulsion	1927.84875454	Eh
Electronic Energy	-3758.75291304	Eh
One Electron Energy	-6351.33160325	Eh
Two Electron Energy	2592.57869021	Eh
Potential Energy	-3656.63860586	Eh
Kinetic Energy	1825.73444736	Eh
Virial Ratio	2.00283158
Dispersion correction	-0.020212238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.12841	-2.34121	0.78720
y	7.55918	-7.01064	0.54854
z	3.07944	-3.59512	-0.51568
μ [Debye]			2.76870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.9041585	Eh
Final Single Point Energy	-1830.92437074
CPCM Dielectric	-0.02274132	Eh
Nuclear Repulsion	1927.84875454	Eh
Dispersion correction	-0.020212238	Eh

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