edifenphos_CONF81_octanol

Title:	edifenphos_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398291
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_CONF81_octanol
S	-1.361484	1.855268	-0.149228
S	-0.415606	-1.101987	-1.527704
P	-1.537138	-0.225655	0.014061
O	-3.016813	-0.410852	-0.548179
O	-1.229197	-0.764940	1.359035
C	0.388340	2.018409	0.124601
C	0.988640	-1.694310	-0.609891
C	-4.118980	-0.773444	0.318919
C	1.182276	2.481583	-0.919324
C	0.885567	-2.854151	0.149754
C	0.947969	1.741753	1.367793
C	2.202443	-1.027626	-0.722485
C	-4.637199	0.413314	1.091716
C	2.541843	2.669257	-0.715805
C	2.003072	-3.333275	0.815930
C	2.311675	1.908417	1.553105
C	3.316572	-1.517944	-0.057283
C	3.108740	2.375462	0.516045
C	3.216932	-2.666264	0.715313
H	-4.879334	-1.167296	-0.351815
H	-3.812643	-1.579304	0.987336
H	0.742371	2.696194	-1.884449
H	-0.056005	-3.382192	0.218570
H	0.327540	1.401784	2.185864
H	2.276622	-0.129259	-1.320310
H	-4.953335	1.217633	0.427127
H	-5.503476	0.104028	1.677743
H	-3.894599	0.805624	1.788011
H	3.157917	3.037484	-1.525786
H	1.925108	-4.233125	1.411370
H	2.750204	1.680911	2.515463
H	4.261023	-0.996439	-0.141334
H	4.170516	2.515424	0.670385
H	4.086332	-3.045127	1.236291

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	2.094698
S1	C6	1.778618
S2	P3	2.098292
S2	C7	1.779082
P3	O4	1.593691
P3	O5	1.481422
O4	C8	1.448483
C6	C11	1.391132
C6	C9	1.390915
C7	C12	1.389411
C7	C10	1.390293
C8	H21	1.090887
C8	H20	1.087723
C8	C13	1.508032
C9	C14	1.387467
C9	H22	1.082146
C10	H23	1.081721
C10	C15	1.386423
C11	C16	1.386294
C11	H24	1.081550
C12	H25	1.081647
C12	C17	1.387151
C13	H28	1.090958
C13	H27	1.090652
C13	H26	1.090206
C14	C18	1.387495
C14	H29	1.082223
C15	C19	1.388699
C15	H30	1.081830
C16	C18	1.388862
C16	H31	1.081758
C17	C19	1.387614
C17	H32	1.082137
C18	H33	1.082025
C19	H34	1.082040

Solvation input


CPCM Dielectric	-0.02342891Eh
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	-1830.90388817	Eh
Nuclear Repulsion	1913.07984666	Eh
Electronic Energy	-3743.98373483	Eh
One Electron Energy	-6321.88532571	Eh
Two Electron Energy	2577.90159088	Eh
Potential Energy	-3656.64527757	Eh
Kinetic Energy	1825.74138940	Eh
Virial Ratio	2.00282762
Dispersion correction	-0.019215354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91067	-1.22620	0.68448
y	-0.59733	0.70276	0.10543
z	6.98048	-7.03411	-0.05363
μ [Debye]			1.76559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90388817	Eh
Final Single Point Energy	-1830.92310353
CPCM Dielectric	-0.02342891	Eh
Nuclear Repulsion	1913.07984666	Eh
Dispersion correction	-0.019215354	Eh

Report data

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