Temephos_CONF91_octanol

Title:	Temephos_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392254
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF91_octanol
S	-0.022706	-3.978180	0.129046
S	-3.228354	1.893342	-1.182788
S	4.386353	1.294593	1.849333
P	-4.554330	1.320378	0.073121
P	4.583702	1.167437	-0.052870
O	-4.630194	-0.271488	0.352217
O	4.553475	-0.320196	-0.690178
O	-6.074601	1.641125	-0.270246
O	-4.444135	1.859288	1.566760
O	3.480837	1.886882	-0.944395
O	5.937124	1.715371	-0.682060
C	-1.378205	-2.837064	0.199670
C	1.333719	-2.862758	-0.114741
C	-3.533212	-1.100497	0.314767
C	3.475947	-1.157225	-0.487215
C	-2.516253	-3.084672	-0.557966
C	1.342379	-1.977548	-1.189503
C	-1.336277	-1.721556	1.031538
C	2.412964	-2.899143	0.758711
C	-3.597924	-2.217200	-0.499613
C	2.407262	-1.113883	-1.371696
C	-2.406588	-0.846915	1.085601
C	3.493317	-2.047845	0.571272
C	-6.573072	1.554191	-1.609539
C	-4.270273	3.255341	1.833354
C	2.945072	3.166391	-0.590118
C	7.202407	1.532987	-0.038849
H	-2.561056	-3.943855	-1.214783
H	0.513280	-1.952458	-1.885053
H	-0.464027	-1.523712	1.641241
H	2.412211	-3.580575	1.599500
H	-4.479413	-2.403980	-1.099540
H	2.413195	-0.428048	-2.208634
H	-2.360543	0.010445	1.744559
H	4.334740	-2.074753	1.250851
H	-6.516037	0.533098	-1.987852
H	-6.024535	2.219812	-2.275801
H	-7.614661	1.862464	-1.572214
H	-5.147843	3.825719	1.527861
H	-4.138204	3.352332	2.907850
H	-3.387477	3.646526	1.326827
H	2.184631	3.398248	-1.331344
H	2.487231	3.140436	0.398510
H	3.715615	3.937261	-0.614656
H	7.927941	2.097866	-0.618460
H	7.183957	1.913659	0.982291
H	7.490652	0.481744	-0.030531

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	C13	1.772988
S1	C12	1.773277
S2	P4	1.914107
S3	P5	1.916635
P4	O9	1.591705
P4	O8	1.591227
P4	O6	1.617927
P5	O11	1.589925
P5	O10	1.590198
P5	O7	1.618681
O6	C14	1.375510
O7	C15	1.379448
O8	C24	1.431690
O9	C25	1.431874
O10	C26	1.431677
O11	C27	1.431057
C12	C16	1.389415
C12	C18	1.392164
C13	C19	1.388889
C13	C17	1.392403
C14	C22	1.388442
C14	C20	1.383629
C15	C23	1.383438
C15	C21	1.387902
C16	H28	1.082410
C16	C20	1.387777
C17	C21	1.383144
C17	H29	1.082508
C18	H30	1.082451
C18	C22	1.383288
C19	C23	1.388166
C19	H31	1.082255
C20	H32	1.082507
C21	H33	1.082067
C22	H34	1.082318
C23	H35	1.081917
C24	H36	1.090415
C24	H38	1.086891
C24	H37	1.089885
C25	H41	1.090378
C25	H40	1.086918
C25	H39	1.090315
C26	H43	1.089806
C26	H44	1.090220
C26	H42	1.086943
C27	H47	1.090076
C27	H46	1.089944
C27	H45	1.086939

Solvation input


CPCM Dielectric	-0.02994425Eh
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	-2950.73600551	Eh
Nuclear Repulsion	3369.82892001	Eh
Electronic Energy	-6320.56492553	Eh
One Electron Energy	-10771.64220776	Eh
Two Electron Energy	4451.07728224	Eh
Potential Energy	-5893.31184721	Eh
Kinetic Energy	2942.57584170	Eh
Virial Ratio	2.00277314
Dispersion correction	-0.023539921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14245	1.59300	-0.54945
y	11.58149	-10.13824	1.44325
z	-1.63847	1.15343	-0.48504
μ [Debye]			4.11436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73600551	Eh
Final Single Point Energy	-2950.75954543
CPCM Dielectric	-0.02994425	Eh
Nuclear Repulsion	3369.82892001	Eh
Dispersion correction	-0.023539921	Eh

Report data

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