edifenphos_CONF51_octanol

Title:	edifenphos_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/270477
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF51_octanol
S	-1.341350	1.866900	0.483419
S	-0.707196	-1.023677	-1.207061
P	-1.486062	-0.222064	0.577862
O	-3.058401	-0.435081	0.481407
O	-0.889548	-0.833599	1.784506
C	0.424230	2.013348	0.334528
C	0.845713	-1.645917	-0.602199
C	-3.879119	0.022482	-0.616733
C	0.959887	2.477832	-0.861223
C	0.889443	-2.787209	0.191392
C	1.249541	1.720493	1.415567
C	2.017076	-1.004557	-0.984235
C	-4.988947	-0.972098	-0.831339
C	2.332368	2.649869	-0.973314
C	2.115647	-3.267449	0.624699
C	2.621232	1.874912	1.285598
C	3.240259	-1.499726	-0.555386
C	3.163176	2.341268	0.094857
C	3.290567	-2.625424	0.254211
H	-4.274903	1.005778	-0.357597
H	-3.285193	0.134350	-1.528050
H	0.311978	2.703837	-1.697985
H	-0.022728	-3.296540	0.471075
H	0.827960	1.379399	2.351215
H	1.975842	-0.120405	-1.605876
H	-5.627339	-0.623650	-1.643624
H	-4.597903	-1.951602	-1.106178
H	-5.608819	-1.077601	0.059128
H	2.751216	3.015883	-1.901612
H	2.152110	-4.148241	1.252469
H	3.266677	1.637474	2.121037
H	4.152516	-0.997800	-0.850216
H	4.234058	2.467473	0.001384
H	4.244908	-3.005385	0.595212

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	2.096099
S1	C6	1.777889
S2	P3	2.105983
S2	C7	1.778923
P3	O4	1.589632
P3	O5	1.478443
O4	C8	1.445287
C6	C11	1.391240
C6	C9	1.390142
C7	C10	1.390772
C7	C12	1.389023
C8	C13	1.505644
C8	H21	1.093509
C8	H20	1.091177
C9	C14	1.387755
C9	H22	1.082144
C10	C15	1.386348
C10	H23	1.081525
C11	C16	1.386461
C11	H24	1.081440
C12	C17	1.387545
C12	H25	1.081602
C13	H26	1.090306
C13	H28	1.090093
C13	H27	1.089899
C14	C18	1.387972
C14	H29	1.082191
C15	C19	1.389206
C15	H30	1.082229
C16	C18	1.388904
C16	H31	1.082097
C17	C19	1.387506
C17	H32	1.082159
C18	H33	1.082337
C19	H34	1.082321

Solvation input


CPCM Dielectric	-0.02651703Eh
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	-1830.90330046	Eh
Nuclear Repulsion	1914.26215896	Eh
Electronic Energy	-3745.16545942	Eh
One Electron Energy	-6323.95447322	Eh
Two Electron Energy	2578.78901380	Eh
Potential Energy	-3656.63506777	Eh
Kinetic Energy	1825.73176731	Eh
Virial Ratio	2.00283258
Dispersion correction	-0.019015558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91826	-1.25779	0.66046
y	-2.05766	2.72321	0.66555
z	-4.58885	2.87320	-1.71565
μ [Debye]			4.96959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90330046	Eh
CPCM Dielectric	-0.02651703	Eh
Nuclear Repulsion	1914.26215896	Eh
Dispersion correction	-0.019015558	Eh

Report data

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