Temephos_CONF513_octanol

Title:	Temephos_CONF513_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392416
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_CONF513_octanol
S	0.038741	-3.362168	0.117588
S	-4.435177	1.294161	2.965161
S	3.708270	1.889370	-2.319608
P	-5.345792	0.994476	1.311785
P	5.093916	1.253793	-1.167285
O	-4.412940	0.533202	0.063906
O	5.022473	-0.334489	-0.818611
O	-6.103354	2.216820	0.627459
O	-6.493707	-0.096619	1.425458
O	6.604384	1.352245	-1.658422
O	5.145761	2.001754	0.231307
C	-1.243515	-2.143343	0.125928
C	1.493387	-2.398058	-0.166466
C	-3.378219	-0.366447	0.136786
C	3.835245	-0.989035	-0.596749
C	-1.173338	-0.958678	-0.599933
C	1.890831	-1.410951	0.731746
C	-2.396350	-2.429414	0.849193
C	2.283439	-2.679275	-1.272895
C	-2.229860	-0.064279	-0.577883
C	3.053325	-0.693949	0.512431
C	-3.470372	-1.552972	0.846613
C	3.459367	-1.976179	-1.489110
C	-5.454375	3.479823	0.443840
C	-7.270083	-0.530365	0.298462
C	7.000881	0.867902	-2.945898
C	6.125171	1.697862	1.236585
H	-0.295201	-0.715770	-1.182949
H	1.290511	-1.192250	1.605131
H	-2.470582	-3.342789	1.425329
H	1.982013	-3.440227	-1.980214
H	-2.165452	0.861723	-1.133957
H	3.352276	0.071588	1.216679
H	-4.361960	-1.814857	1.400133
H	4.074873	-2.193422	-2.351990
H	-4.635680	3.401725	-0.271804
H	-5.075060	3.866617	1.389949
H	-6.205134	4.162115	0.053932
H	-6.639542	-0.817431	-0.542165
H	-7.831326	-1.400642	0.628655
H	-7.966975	0.245581	-0.014448
H	6.452123	1.374354	-3.739941
H	8.060378	1.086295	-3.047787
H	6.848762	-0.208649	-3.028552
H	5.773174	2.154292	2.157670
H	6.230683	0.624506	1.393291
H	7.091899	2.124635	0.972842

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	1.768103
S1	C12	1.769120
S2	P4	1.911199
S3	P5	1.910974
P4	O9	1.587803
P4	O6	1.624866
P4	O8	1.592585
P5	O11	1.586882
P5	O10	1.591359
P5	O7	1.627672
O6	C14	1.373072
O7	C15	1.373741
O8	C24	1.431805
O9	C25	1.435624
O10	C26	1.431570
O11	C27	1.436029
C12	C16	1.391126
C12	C18	1.390675
C13	C17	1.392525
C13	C19	1.388326
C14	C22	1.385709
C14	C20	1.385924
C15	C21	1.388796
C15	C23	1.382767
C16	H28	1.081682
C16	C20	1.384440
C17	C21	1.383323
C17	H29	1.082135
C18	C22	1.386247
C18	H30	1.082450
C19	C23	1.387047
C19	H31	1.081760
C20	H32	1.082057
C21	H33	1.082305
C22	H34	1.081618
C23	H35	1.081945
C24	H37	1.090235
C24	H36	1.090187
C24	H38	1.086826
C25	H40	1.086924
C25	H39	1.089331
C25	H41	1.088882
C26	H43	1.086559
C26	H42	1.090015
C26	H44	1.090382
C27	H47	1.089155
C27	H46	1.089854
C27	H45	1.086567

Solvation input


CPCM Dielectric	-0.03493159Eh
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	-2950.73694215	Eh
Nuclear Repulsion	3297.49724730	Eh
Electronic Energy	-6248.23418946	Eh
One Electron Energy	-10626.42513539	Eh
Two Electron Energy	4378.19094593	Eh
Potential Energy	-5893.30237197	Eh
Kinetic Energy	2942.56542982	Eh
Virial Ratio	2.00277700
Dispersion correction	-0.024253748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.52662	-2.32775	1.19886
y	2.13091	-2.52838	-0.39747
z	-4.60549	3.38304	-1.22245
μ [Debye]			4.46782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73694215	Eh
Final Single Point Energy	-2950.7611959
CPCM Dielectric	-0.03493159	Eh
Nuclear Repulsion	3297.4972473	Eh
Dispersion correction	-0.024253748	Eh

Report data

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