edifenphos_CONF153_octanol

Title:	edifenphos_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398340
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_CONF153_octanol
S	-0.137953	0.758805	1.387323
S	0.156265	-1.165479	-1.399702
P	-1.174400	-0.502757	0.070864
O	-2.099897	0.417026	-0.843214
O	-1.821385	-1.580903	0.854368
C	0.225839	2.140010	0.325328
C	1.074123	-2.280587	-0.355372
C	-3.531115	0.485089	-0.622222
C	1.349061	2.130303	-0.493687
C	2.253799	-1.860796	0.248365
C	-0.603864	3.255351	0.366485
C	0.612288	-3.579904	-0.173495
C	-3.900099	1.241908	0.628634
C	1.624142	3.231717	-1.291624
C	2.966775	-2.743639	1.047044
C	-0.316599	4.355819	-0.426902
C	1.333848	-4.456782	0.622264
C	0.792413	4.342305	-1.261712
C	2.507395	-4.039361	1.235735
H	-3.917191	0.987218	-1.507167
H	-3.940960	-0.525625	-0.605782
H	2.007712	1.273464	-0.512637
H	2.616243	-0.852703	0.101435
H	-1.466818	3.266637	1.018497
H	-0.301522	-3.905560	-0.651923
H	-4.987668	1.301448	0.689097
H	-3.550799	0.744808	1.533867
H	-3.513512	2.260289	0.614386
H	2.494023	3.220498	-1.935139
H	3.881635	-2.415121	1.522595
H	-0.963323	5.222802	-0.393614
H	0.975328	-5.467501	0.765475
H	1.012017	5.199486	-1.884827
H	3.065086	-4.725360	1.860137

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	1.779861
S1	P3	2.097338
S2	P3	2.091037
S2	C7	1.782289
P3	O5	1.481508
P3	O4	1.593137
O4	C8	1.449778
C6	C9	1.390147
C6	C11	1.390714
C7	C10	1.390093
C7	C12	1.390897
C8	H21	1.090773
C8	H20	1.088263
C8	C13	1.507835
C9	H22	1.080904
C9	C14	1.387619
C10	H23	1.081298
C10	C15	1.387672
C11	C16	1.386728
C11	H24	1.081636
C12	C17	1.386649
C12	H25	1.081663
C13	H28	1.089382
C13	H26	1.090874
C13	H27	1.090214
C14	C18	1.387831
C14	H29	1.082095
C15	C19	1.387635
C15	H30	1.082147
C16	H31	1.082137
C16	C18	1.388164
C17	H32	1.081942
C17	C19	1.388452
C18	H33	1.082247
C19	H34	1.082355

Solvation input


CPCM Dielectric	-0.02660254Eh
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	-1830.90472667	Eh
Nuclear Repulsion	1890.13597406	Eh
Electronic Energy	-3721.04070073	Eh
One Electron Energy	-6275.71449912	Eh
Two Electron Energy	2554.67379839	Eh
Potential Energy	-3656.63796735	Eh
Kinetic Energy	1825.73324068	Eh
Virial Ratio	2.00283255
Dispersion correction	-0.018035529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.98643	4.38945	0.40302
y	6.31548	-4.92925	1.38622
z	0.48056	-1.13581	-0.65525
μ [Debye]			4.02968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90472667	Eh
Final Single Point Energy	-1830.9227622
CPCM Dielectric	-0.02660254	Eh
Nuclear Repulsion	1890.13597406	Eh
Dispersion correction	-0.018035529	Eh

Report data

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