edifenphos_CONF252_octanol

Title:	edifenphos_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398316
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_CONF252_octanol
S	-0.524361	1.767320	1.868200
S	1.358422	-0.702846	0.782709
P	-0.635497	-0.120147	0.977970
O	-1.070198	0.081643	-0.541889
O	-1.489990	-1.009048	1.800354
C	0.097875	2.759316	0.527550
C	1.039624	-2.274219	0.005001
C	-2.437715	-0.119416	-0.971709
C	-0.803188	3.382915	-0.328776
C	0.797197	-3.390478	0.797817
C	1.465359	2.965390	0.387522
C	1.047781	-2.376302	-1.381471
C	-2.601235	-1.491263	-1.574996
C	-0.328622	4.208717	-1.336761
C	0.564413	-4.617579	0.194899
C	1.931123	3.791174	-0.625888
C	0.811654	-3.607839	-1.974902
C	1.036760	4.411342	-1.487329
C	0.569823	-4.726658	-1.189093
H	-3.129301	0.032779	-0.141029
H	-2.629024	0.660803	-1.707396
H	-1.867428	3.230174	-0.204807
H	0.797444	-3.303738	1.876252
H	2.164005	2.492022	1.065087
H	1.234154	-1.503069	-1.992494
H	-3.626226	-1.606702	-1.930318
H	-1.936144	-1.634207	-2.426909
H	-2.409940	-2.278068	-0.844543
H	-1.028365	4.695923	-2.003250
H	0.378551	-5.488567	0.809513
H	2.995375	3.951124	-0.738971
H	0.813809	-3.691235	-3.053873
H	1.403817	5.056973	-2.274636
H	0.385999	-5.685674	-1.655673

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	1.780049
S1	P3	2.089831
S2	C7	1.782042
S2	P3	2.086475
P3	O5	1.482099
P3	O4	1.593630
O4	C8	1.447506
C6	C9	1.390714
C6	C11	1.389995
C7	C10	1.390454
C7	C12	1.390249
C8	H20	1.091551
C8	C13	1.507534
C8	H21	1.089301
C9	H22	1.082268
C9	C14	1.386793
C10	H23	1.081918
C10	C15	1.386894
C11	C16	1.387752
C11	H24	1.082256
C12	H25	1.081952
C12	C17	1.387299
C13	H28	1.090512
C13	H26	1.090957
C13	H27	1.090199
C14	H29	1.082228
C14	C18	1.388523
C15	C19	1.388294
C15	H30	1.082088
C16	H31	1.082129
C16	C18	1.388011
C17	H32	1.082191
C17	C19	1.388429
C18	H33	1.082323
C19	H34	1.082220

Solvation input


CPCM Dielectric	-0.02619984Eh
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	-1830.90662316	Eh
Nuclear Repulsion	1884.98742035	Eh
Electronic Energy	-3715.89404351	Eh
One Electron Energy	-6265.31584093	Eh
Two Electron Energy	2549.42179742	Eh
Potential Energy	-3656.63481638	Eh
Kinetic Energy	1825.72819322	Eh
Virial Ratio	2.00283636
Dispersion correction	-0.018126049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46020	5.62395	0.16375
y	-4.58601	5.05456	0.46855
z	-15.74235	13.26886	-2.47349
μ [Debye]			6.41245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90662316	Eh
Final Single Point Energy	-1830.92474921
CPCM Dielectric	-0.02619984	Eh
Nuclear Repulsion	1884.98742035	Eh
Dispersion correction	-0.018126049	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License