edifenphos_CONF107_octanol

Title:	edifenphos_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398351
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_CONF107_octanol
S	0.148460	0.672751	1.504944
S	-0.230673	-1.078988	-1.389073
P	-1.186170	-0.473450	0.370294
O	-2.245427	0.514676	-0.289288
O	-1.689474	-1.571797	1.229094
C	0.320967	2.128270	0.497475
C	0.910740	-2.231564	-0.657852
C	-3.603726	0.618524	0.202754
C	-0.403214	3.267325	0.834539
C	2.230058	-1.853738	-0.435698
C	1.208600	2.150609	-0.572414
C	0.482901	-3.517721	-0.345031
C	-3.700924	1.464913	1.446116
C	-0.246294	4.426221	0.087977
C	3.122355	-2.766717	0.107709
C	1.349600	3.309549	-1.322528
C	1.381202	-4.423315	0.199292
C	0.623614	4.446653	-0.994530
C	2.698763	-4.048879	0.428172
H	-4.157775	1.068365	-0.619361
H	-4.007931	-0.380937	0.370365
H	-1.082199	3.251026	1.677308
H	2.564415	-0.856035	-0.686083
H	1.788251	1.273144	-0.822112
H	-0.541582	-3.812679	-0.529547
H	-4.751907	1.554306	1.725663
H	-3.172925	1.020699	2.290567
H	-3.315651	2.470588	1.278670
H	-0.807322	5.313010	0.353372
H	4.148823	-2.471695	0.282614
H	2.034471	3.323155	-2.160860
H	1.049461	-5.423657	0.445283
H	0.740353	5.350792	-1.578340
H	3.396548	-4.758413	0.853795

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	1.778563
S1	P3	2.093429
S2	P3	2.091656
S2	C7	1.779309
P3	O5	1.482302
P3	O4	1.591687
O4	C8	1.448401
C6	C11	1.390343
C6	C9	1.391221
C7	C10	1.390218
C7	C12	1.391080
C8	H21	1.091053
C8	H20	1.088669
C8	C13	1.507239
C9	C14	1.387450
C9	H22	1.082380
C10	H23	1.081618
C10	C15	1.387449
C11	H24	1.080874
C11	C16	1.387694
C12	C17	1.386843
C12	H25	1.081948
C13	H27	1.090507
C13	H28	1.089888
C13	H26	1.091193
C14	H29	1.082396
C14	C18	1.388877
C15	H30	1.082251
C15	C19	1.387828
C16	C18	1.388396
C16	H31	1.082605
C17	C19	1.388724
C17	H32	1.082242
C18	H33	1.082557
C19	H34	1.082357

Solvation input


CPCM Dielectric	-0.02648421Eh
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	-1830.90535383	Eh
Nuclear Repulsion	1887.04351126	Eh
Electronic Energy	-3717.94886509	Eh
One Electron Energy	-6269.47586689	Eh
Two Electron Energy	2551.52700179	Eh
Potential Energy	-3656.62780025	Eh
Kinetic Energy	1825.72244642	Eh
Virial Ratio	2.00283883
Dispersion correction	-0.017981840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38002	3.71370	0.33368
y	6.99553	-5.53742	1.45811
z	1.24602	-1.94166	-0.69564
μ [Debye]			4.19309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90535383	Eh
Final Single Point Energy	-1830.92333567
CPCM Dielectric	-0.02648421	Eh
Nuclear Repulsion	1887.04351126	Eh
Dispersion correction	-0.017981840	Eh

Report data

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