Temephos_CONF132_octanol

Title:	Temephos_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392582
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_CONF132_octanol
S	-0.018425	-2.998718	0.650450
S	-4.387043	2.251329	1.001770
S	6.504011	-0.558998	0.408604
P	-5.707674	0.956365	0.505437
P	5.735524	0.755232	-0.752789
O	-5.187028	-0.304599	-0.362981
O	4.144251	1.003420	-0.605253
O	-6.915288	1.449227	-0.406423
O	-6.474939	0.208885	1.683241
O	6.271876	2.247277	-0.616246
O	5.834180	0.516576	-2.323163
C	-1.530933	-2.131587	0.343247
C	1.206357	-1.784636	0.255251
C	-3.971618	-0.904314	-0.108172
C	3.208023	0.039180	-0.329763
C	-1.665342	-1.197807	-0.680543
C	1.243784	-0.554838	0.908059
C	-2.633351	-2.452071	1.129222
C	2.179621	-2.090815	-0.686694
C	-2.880797	-0.570278	-0.894736
C	2.237570	0.359566	0.610643
C	-3.859192	-1.845935	0.900049
C	3.189146	-1.184575	-0.979326
C	-6.682452	2.275332	-1.552388
C	-6.857105	0.903259	2.876016
C	6.555211	2.815166	0.667332
C	7.079265	0.166577	-2.938520
H	-0.823431	-0.944749	-1.311592
H	0.496075	-0.304607	1.649617
H	-2.543273	-3.170805	1.934044
H	2.152882	-3.037660	-1.210034
H	-2.982567	0.163935	-1.683661
H	2.266934	1.317626	1.113768
H	-4.714205	-2.106581	1.510269
H	3.924336	-1.436271	-1.732220
H	-6.084987	1.753877	-2.300949
H	-6.184151	3.204075	-1.273440
H	-7.657802	2.505159	-1.973712
H	-7.329764	0.168702	3.522794
H	-5.987556	1.321135	3.382652
H	-7.569549	1.699728	2.660069
H	5.666449	2.835381	1.298769
H	7.347104	2.263084	1.173214
H	6.886731	3.834617	0.487812
H	6.868626	0.000170	-3.991810
H	7.806227	0.973288	-2.842702
H	7.489504	-0.746495	-2.506210

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	1.769256
S1	C12	1.770302
S2	P4	1.915031
S3	P5	1.914838
P4	O9	1.592057
P4	O8	1.591456
P4	O6	1.617174
P5	O11	1.591466
P5	O7	1.617255
P5	O10	1.591388
O6	C14	1.379060
O7	C15	1.371924
O8	C24	1.431746
O9	C25	1.432103
O10	C26	1.431904
O11	C27	1.432271
C12	C18	1.391327
C12	C16	1.392177
C13	C19	1.388614
C13	C17	1.392825
C14	C22	1.384124
C14	C20	1.385696
C15	C23	1.385592
C15	C21	1.388809
C16	C20	1.384558
C16	H28	1.082162
C17	H29	1.082401
C17	C21	1.382824
C18	H30	1.082789
C18	C22	1.386581
C19	C23	1.387820
C19	H31	1.082181
C20	H32	1.082510
C21	H33	1.082532
C22	H34	1.082290
C23	H35	1.081991
C24	H37	1.090266
C24	H36	1.090515
C24	H38	1.087034
C25	H39	1.086877
C25	H41	1.090217
C25	H40	1.089686
C26	H44	1.086928
C26	H42	1.090422
C26	H43	1.089865
C27	H46	1.090155
C27	H45	1.086959
C27	H47	1.090362

Solvation input


CPCM Dielectric	-0.03101279Eh
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	-2950.73683363	Eh
Nuclear Repulsion	3261.81439935	Eh
Electronic Energy	-6212.55123297	Eh
One Electron Energy	-10555.39944517	Eh
Two Electron Energy	4342.84821220	Eh
Potential Energy	-5893.30309506	Eh
Kinetic Energy	2942.56626143	Eh
Virial Ratio	2.00277668
Dispersion correction	-0.023109082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73082	0.42243	-0.30840
y	8.04300	-6.80146	1.24154
z	-2.14862	1.41679	-0.73184
μ [Debye]			3.74613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73683363	Eh
Final Single Point Energy	-2950.75994271
CPCM Dielectric	-0.03101279	Eh
Nuclear Repulsion	3261.81439935	Eh
Dispersion correction	-0.023109082	Eh

Report data

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