edifenphos_CONF83_octanol

Title:	edifenphos_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398290
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_CONF83_octanol
S	-1.383618	1.852263	-0.167774
S	-0.399371	-1.097547	-1.520858
P	-1.518436	-0.228622	0.028355
O	-3.007438	-0.447616	-0.497334
O	-1.171305	-0.748054	1.371949
C	0.368252	2.043387	0.069597
C	0.988388	-1.715249	-0.595010
C	-4.083903	-0.811767	0.400796
C	0.949846	1.816538	1.312962
C	0.869162	-2.893431	0.133819
C	1.141627	2.472375	-1.003798
C	2.204520	-1.046976	-0.665195
C	-4.604248	0.380168	1.163913
C	2.315096	2.000338	1.470768
C	1.972793	-3.391549	0.809781
C	2.503023	2.676815	-0.829047
C	3.305010	-1.556186	0.009403
C	3.091799	2.434059	0.404199
C	3.189316	-2.724216	0.750155
H	-4.852999	-1.229981	-0.245878
H	-3.749926	-1.600893	1.076071
H	0.344862	1.502413	2.152577
H	-0.074509	-3.421044	0.170875
H	0.684918	2.647022	-1.969279
H	2.291824	-0.134026	-1.239002
H	-3.855168	0.793194	1.840839
H	-4.943680	1.169371	0.492626
H	-5.455682	0.068359	1.770131
H	2.770528	1.811766	2.434109
H	1.881760	-4.305750	1.381614
H	3.103639	3.018319	-1.662028
H	4.251642	-1.034269	-0.042726
H	4.155060	2.586962	0.536300
H	4.047973	-3.117428	1.278885

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	2.094451
S1	C6	1.778179
S2	P3	2.099380
S2	C7	1.778939
P3	O4	1.594188
P3	O5	1.481740
O4	C8	1.448454
C6	C9	1.391283
C6	C11	1.390797
C7	C12	1.389421
C7	C10	1.390510
C8	H21	1.090989
C8	H20	1.088393
C8	C13	1.507918
C9	C14	1.386576
C9	H22	1.081496
C10	H23	1.081787
C10	C15	1.386740
C11	C16	1.387708
C11	H24	1.082238
C12	H25	1.081829
C12	C17	1.387608
C13	H26	1.090844
C13	H28	1.090718
C13	H27	1.090267
C14	C18	1.388867
C14	H29	1.082129
C15	C19	1.388818
C15	H30	1.082148
C16	C18	1.387978
C16	H31	1.082230
C17	C19	1.387945
C17	H32	1.082232
C18	H33	1.082291
C19	H34	1.082341

Solvation input


CPCM Dielectric	-0.02360792Eh
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	-1830.90393125	Eh
Nuclear Repulsion	1911.94976441	Eh
Electronic Energy	-3742.85369566	Eh
One Electron Energy	-6319.64297438	Eh
Two Electron Energy	2576.78927872	Eh
Potential Energy	-3656.63444356	Eh
Kinetic Energy	1825.73051231	Eh
Virial Ratio	2.00283362
Dispersion correction	-0.019116975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89953	-1.24307	0.65646
y	-0.70497	0.79726	0.09229
z	7.09489	-7.14015	-0.04526
μ [Debye]			1.68893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90393125	Eh
Final Single Point Energy	-1830.92304823
CPCM Dielectric	-0.02360792	Eh
Nuclear Repulsion	1911.94976441	Eh
Dispersion correction	-0.019116975	Eh

Report data

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