edifenphos_CONF249_octanol

Title:	edifenphos_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398318
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_CONF249_octanol
S	0.751480	0.641756	1.306149
S	-1.021571	-2.127025	1.185317
P	-1.049840	-0.126637	0.583335
O	-0.822715	-0.087090	-0.994760
O	-2.285566	0.523514	1.083884
C	0.560823	2.265108	0.597797
C	0.367910	-2.747187	0.263142
C	-1.935239	0.115915	-1.899216
C	1.182393	2.564682	-0.608474
C	0.190882	-3.176318	-1.047596
C	-0.193956	3.223464	1.265118
C	1.612800	-2.840057	0.875133
C	-2.089346	1.576930	-2.234657
C	1.046173	3.835926	-1.148147
C	1.272668	-3.683461	-1.751938
C	-0.326510	4.491380	0.715807
C	2.688940	-3.351097	0.163462
C	0.291714	4.797722	-0.489073
C	2.520970	-3.768484	-1.149545
H	-1.694062	-0.468926	-2.786009
H	-2.852880	-0.292242	-1.472908
H	1.768257	1.813915	-1.122698
H	-0.783395	-3.119256	-1.514965
H	-0.669109	2.985767	2.207765
H	1.743565	-2.517378	1.899782
H	-1.187643	1.977843	-2.697142
H	-2.908196	1.695309	-2.945750
H	-2.326050	2.172267	-1.352606
H	1.529289	4.073607	-2.087014
H	1.138340	-4.015196	-2.773213
H	-0.913799	5.239907	1.231898
H	3.659301	-3.420857	0.637835
H	0.186224	5.787967	-0.914408
H	3.362717	-4.164036	-1.703339

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	1.781400
S1	P3	2.087496
S2	P3	2.089194
S2	C7	1.779232
P3	O4	1.594846
P3	O5	1.483329
O4	C8	1.448089
C6	C9	1.389670
C6	C11	1.390487
C7	C10	1.390513
C7	C12	1.390291
C8	C13	1.506929
C8	H20	1.089315
C8	H21	1.091053
C9	C14	1.387755
C9	H22	1.082273
C10	C15	1.386922
C10	H23	1.082084
C11	C16	1.388137
C11	H24	1.082060
C12	H25	1.082186
C12	C17	1.387701
C13	H26	1.089813
C13	H28	1.090169
C13	H27	1.090955
C14	H29	1.082296
C14	C18	1.388754
C15	C19	1.388656
C15	H30	1.082171
C16	H31	1.082382
C16	C18	1.388446
C17	H32	1.082357
C17	C19	1.387953
C18	H33	1.082877
C19	H34	1.082445

Solvation input


CPCM Dielectric	-0.02584794Eh
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	-1830.90660330	Eh
Nuclear Repulsion	1892.59235170	Eh
Electronic Energy	-3723.49895500	Eh
One Electron Energy	-6280.53370479	Eh
Two Electron Energy	2557.03474978	Eh
Potential Energy	-3656.63101452	Eh
Kinetic Energy	1825.72441121	Eh
Virial Ratio	2.00283843
Dispersion correction	-0.018364219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13950	0.18075	1.32025
y	7.30752	-7.23767	0.06985
z	-15.30456	13.15694	-2.14762
μ [Debye]			6.41028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.9066033	Eh
Final Single Point Energy	-1830.92496752
CPCM Dielectric	-0.02584794	Eh
Nuclear Repulsion	1892.5923517	Eh
Dispersion correction	-0.018364219	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License