edifenphos_CONF235_octanol

Title:	edifenphos_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398327
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_CONF235_octanol
S	-1.132460	2.043768	-0.501973
S	0.559849	-0.581833	-1.526018
P	-0.668063	0.075366	0.027922
O	-2.037781	-0.684760	-0.272127
O	-0.101845	-0.083970	1.388667
C	0.285992	2.849724	0.209698
C	0.777200	-2.239623	-0.908058
C	-2.962994	-0.996680	0.799415
C	0.255901	3.241497	1.543119
C	-0.094289	-3.240996	-1.321757
C	1.400577	3.107099	-0.580011
C	1.804061	-2.516581	-0.012763
C	-2.720042	-2.386190	1.330933
C	1.353416	3.891317	2.087510
C	0.062743	-4.528136	-0.828195
C	2.495052	3.755067	-0.025480
C	1.954907	-3.807422	0.472341
C	2.472879	4.145943	1.306042
C	1.083196	-4.810662	0.069634
H	-2.895564	-0.251331	1.594678
H	-3.953357	-0.912127	0.353926
H	-0.616919	3.043457	2.151237
H	-0.890465	-3.018606	-2.019913
H	1.416461	2.805356	-1.619148
H	2.479471	-1.732190	0.302286
H	-1.735828	-2.478310	1.790634
H	-3.467536	-2.610702	2.093546
H	-2.811209	-3.136545	0.545239
H	1.333256	4.197265	3.125351
H	-0.616836	-5.308937	-1.144009
H	3.365491	3.952800	-0.637483
H	2.751794	-4.026901	1.170827
H	3.328420	4.651088	1.735307
H	1.200166	-5.815092	0.455643

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	1.779901
S1	P3	2.090708
S2	C7	1.782522
S2	P3	2.086722
P3	O5	1.482436
P3	O4	1.594976
O4	C8	1.449660
C6	C11	1.390029
C6	C9	1.390109
C7	C12	1.390217
C7	C10	1.390463
C8	H21	1.089233
C8	H20	1.092033
C8	C13	1.507407
C9	H22	1.082055
C9	C14	1.386783
C10	C15	1.387441
C10	H23	1.082024
C11	H24	1.082177
C11	C16	1.387531
C12	H25	1.081991
C12	C17	1.387210
C13	H28	1.090256
C13	H26	1.090178
C13	H27	1.091206
C14	C18	1.388785
C14	H29	1.082185
C15	H30	1.082227
C15	C19	1.388251
C16	C18	1.387886
C16	H31	1.082271
C17	H32	1.082166
C17	C19	1.388720
C18	H33	1.082308
C19	H34	1.082388

Solvation input


CPCM Dielectric	-0.02512790Eh
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	-1830.90697619	Eh
Nuclear Repulsion	1870.60311728	Eh
Electronic Energy	-3701.51009347	Eh
One Electron Energy	-6237.11309776	Eh
Two Electron Energy	2535.60300428	Eh
Potential Energy	-3656.63473958	Eh
Kinetic Energy	1825.72776339	Eh
Virial Ratio	2.00283679
Dispersion correction	-0.017269476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46663	1.23105	-0.23558
y	-9.41383	8.83338	-0.58044
z	8.76685	-8.62817	0.13868
μ [Debye]			1.63080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90697619	Eh
Final Single Point Energy	-1830.92424567
CPCM Dielectric	-0.0251279	Eh
Nuclear Repulsion	1870.60311728	Eh
Dispersion correction	-0.017269476	Eh

Report data

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