edifenphos_CONF239_octanol

Title:	edifenphos_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398325
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_CONF239_octanol
S	-0.054678	0.960386	-1.219889
S	0.085415	-1.014920	1.556449
P	-1.157816	0.164548	0.372178
O	-2.057450	-0.910881	-0.380186
O	-1.821178	1.191035	1.208758
C	0.631952	2.359848	-0.364162
C	0.697293	-2.184987	0.363548
C	-3.253419	-0.521265	-1.100057
C	-0.036137	3.578598	-0.397757
C	1.913131	-1.951724	-0.267961
C	1.840821	2.233240	0.309703
C	-0.021402	-3.347762	0.107201
C	-4.470077	-0.627130	-0.216537
C	0.514381	4.676495	0.246183
C	2.404142	-2.882574	-1.172036
C	2.378309	3.334320	0.960889
C	0.477360	-4.272937	-0.797454
C	1.717759	4.554640	0.928544
C	1.686321	-4.039875	-1.439672
H	-3.144311	0.488244	-1.504083
H	-3.315122	-1.207898	-1.942788
H	-0.976974	3.669912	-0.924269
H	2.473796	-1.050936	-0.056820
H	2.360147	1.284246	0.327717
H	-0.961233	-3.531952	0.610559
H	-4.578007	-1.630821	0.195394
H	-4.435684	0.086798	0.606198
H	-5.360438	-0.412117	-0.808823
H	-0.001807	5.627214	0.218262
H	3.348823	-2.700225	-1.667497
H	3.316282	3.236753	1.491769
H	-0.081289	-5.177325	-1.000383
H	2.141626	5.412729	1.434015
H	2.071365	-4.763554	-2.146425

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	2.094027
S1	C6	1.778264
S2	C7	1.779456
S2	P3	2.083090
P3	O5	1.481078
P3	O4	1.591207
O4	C8	1.449261
C6	C11	1.389780
C6	C9	1.390260
C7	C10	1.389776
C7	C12	1.390785
C8	C13	1.507339
C8	H21	1.088792
C8	H20	1.092817
C9	H22	1.082002
C9	C14	1.386761
C10	H23	1.081825
C10	C15	1.387417
C11	H24	1.081949
C11	C16	1.387557
C12	H25	1.081932
C12	C17	1.386763
C13	H28	1.090769
C13	H26	1.090290
C13	H27	1.089848
C14	C18	1.388735
C14	H29	1.082172
C15	H30	1.082199
C15	C19	1.387891
C16	C18	1.388003
C16	H31	1.082195
C17	C19	1.388650
C17	H32	1.082214
C18	H33	1.082350
C19	H34	1.082345

Solvation input


CPCM Dielectric	-0.02691498Eh
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	-1830.90651023	Eh
Nuclear Repulsion	1878.75051947	Eh
Electronic Energy	-3709.65702970	Eh
One Electron Energy	-6252.97942103	Eh
Two Electron Energy	2543.32239132	Eh
Potential Energy	-3656.64799706	Eh
Kinetic Energy	1825.74148683	Eh
Virial Ratio	2.00282900
Dispersion correction	-0.017121848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.61084	5.20886	0.59802
y	-1.53466	0.77120	-0.76346
z	-5.01926	3.49405	-1.52521
μ [Debye]			4.59411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90651023	Eh
Final Single Point Energy	-1830.92363208
CPCM Dielectric	-0.02691498	Eh
Nuclear Repulsion	1878.75051947	Eh
Dispersion correction	-0.017121848	Eh

Report data

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