edifenphos_CONF244_octanol

Title:	edifenphos_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398322
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_CONF244_octanol
S	-0.403053	0.963112	-1.325072
S	-1.035858	-2.251544	-0.612989
P	-1.358732	-0.302675	0.058336
O	-2.909034	-0.244678	-0.304458
O	-0.951327	-0.008843	1.452077
C	0.589284	1.953675	-0.234480
C	0.711657	-2.297888	-0.280931
C	-3.711557	0.907064	0.050090
C	1.774637	1.446496	0.286272
C	1.608053	-2.152673	-1.333519
C	0.198046	3.259042	0.036371
C	1.168020	-2.499318	1.017186
C	-4.342183	0.740835	1.409971
C	2.562764	2.251234	1.094703
C	2.971650	-2.209922	-1.081888
C	0.999400	4.061017	0.836883
C	2.532713	-2.545083	1.260029
C	2.178358	3.557643	1.368519
C	3.433908	-2.400958	0.213187
H	-3.107449	1.816901	0.001276
H	-4.468974	0.976763	-0.729115
H	2.079740	0.431577	0.063324
H	1.245210	-1.995611	-2.340705
H	-0.724881	3.648448	-0.373674
H	0.466279	-2.624166	1.831011
H	-4.946761	-0.165108	1.461215
H	-3.596125	0.709042	2.203830
H	-4.998676	1.590633	1.602504
H	3.482623	1.857140	1.506653
H	3.671564	-2.100996	-1.900081
H	0.697834	5.079208	1.045674
H	2.890925	-2.698198	2.269712
H	2.799307	4.183876	1.995921
H	4.498024	-2.441616	0.407026

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	1.776327
S1	P3	2.104604
S2	C7	1.779387
S2	P3	2.086388
P3	O5	1.481496
P3	O4	1.593242
O4	C8	1.447846
C6	C11	1.389392
C6	C9	1.390494
C7	C10	1.390164
C7	C12	1.390665
C8	H20	1.093221
C8	H21	1.088898
C8	C13	1.508177
C9	C14	1.386473
C9	H22	1.082984
C10	H23	1.082011
C10	C15	1.387801
C11	H24	1.082390
C11	C16	1.387859
C12	C17	1.386886
C12	H25	1.081822
C13	H27	1.089874
C13	H26	1.090355
C13	H28	1.090967
C14	C18	1.389046
C14	H29	1.082198
C15	C19	1.388307
C15	H30	1.082213
C16	C18	1.387791
C16	H31	1.082242
C17	H32	1.082229
C17	C19	1.388813
C18	H33	1.082302
C19	H34	1.082391

Solvation input


CPCM Dielectric	-0.02478222Eh
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	-1830.90584918	Eh
Nuclear Repulsion	1897.53057799	Eh
Electronic Energy	-3728.43642716	Eh
One Electron Energy	-6290.70645726	Eh
Two Electron Energy	2562.27003010	Eh
Potential Energy	-3656.63462530	Eh
Kinetic Energy	1825.72877613	Eh
Virial Ratio	2.00283562
Dispersion correction	-0.018197428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09275	-0.49706	0.59569
y	7.95503	-7.04284	0.91219
z	7.53561	-7.84011	-0.30450
μ [Debye]			2.87532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90584918	Eh
Final Single Point Energy	-1830.9240466
CPCM Dielectric	-0.02478222	Eh
Nuclear Repulsion	1897.53057799	Eh
Dispersion correction	-0.018197428	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License