Temephos_CONF224_octanol

Title:	Temephos_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392519
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_CONF224_octanol
S	-0.161385	-3.019424	-0.485173
S	-6.618242	-0.840693	0.686328
S	5.642498	0.748528	-2.536257
P	-5.721152	0.828424	0.971704
P	5.702646	0.929905	-0.630689
O	-4.375407	1.083684	0.110331
O	5.013690	-0.249606	0.230588
O	-5.188142	1.126196	2.440423
O	-6.522818	2.159740	0.628439
O	7.140545	0.974162	0.048500
O	4.994733	2.197292	0.021141
C	-1.389875	-1.759926	-0.293947
C	1.348447	-2.120498	-0.275583
C	-3.398891	0.117941	-0.005888
C	3.790832	-0.829567	0.010392
C	-1.395473	-0.906896	0.806697
C	1.534593	-0.844251	-0.795234
C	-2.400014	-1.666917	-1.243956
C	2.400435	-2.746792	0.384747
C	-2.393379	0.041684	0.947551
C	2.743533	-0.186628	-0.636890
C	-3.417607	-0.735935	-1.094209
C	3.624440	-2.111073	0.512205
C	-5.920657	0.737472	3.607141
C	-7.246151	2.287280	-0.600587
C	8.209410	0.133343	-0.398456
C	5.166965	3.506542	-0.533942
H	-0.618107	-0.973977	1.556947
H	0.733489	-0.340596	-1.320307
H	-2.397041	-2.316847	-2.109414
H	2.272229	-3.734937	0.808294
H	-2.385607	0.716327	1.793749
H	2.842875	0.816584	-1.028279
H	-4.203769	-0.662839	-1.834024
H	4.442064	-2.603572	1.022866
H	-5.294865	0.985386	4.460627
H	-6.120820	-0.333767	3.606883
H	-6.860779	1.284280	3.681561
H	-7.734777	3.257925	-0.574481
H	-6.574799	2.248456	-1.459172
H	-8.002136	1.507351	-0.695227
H	8.426476	0.300741	-1.453415
H	9.080948	0.400709	0.193665
H	7.977149	-0.919697	-0.236927
H	4.845875	3.537192	-1.575307
H	4.543452	4.176068	0.052975
H	6.205480	3.830962	-0.463457

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	1.769630
S1	C12	1.769771
S2	P4	1.916288
S3	P5	1.915125
P4	O9	1.591509
P4	O8	1.590567
P4	O6	1.618070
P5	O11	1.591318
P5	O10	1.590852
P5	O7	1.614839
O6	C14	1.378314
O7	C15	1.371212
O8	C24	1.431403
O9	C25	1.431776
O10	C26	1.431509
O11	C27	1.432451
C12	C18	1.389802
C12	C16	1.392519
C13	C17	1.390501
C13	C19	1.391028
C14	C20	1.387774
C14	C22	1.383437
C15	C23	1.386276
C15	C21	1.388949
C16	C20	1.384002
C16	H28	1.082438
C17	C21	1.385307
C17	H29	1.082191
C18	H30	1.082329
C18	C22	1.387317
C19	C23	1.385125
C19	H31	1.082709
C20	H32	1.082245
C21	H33	1.081429
C22	H34	1.081998
C23	H35	1.082515
C24	H38	1.090122
C24	H36	1.086975
C24	H37	1.089779
C25	H40	1.090591
C25	H39	1.087009
C25	H41	1.090302
C26	H43	1.087047
C26	H42	1.089990
C26	H44	1.090381
C27	H47	1.090289
C27	H46	1.086971
C27	H45	1.090174

Solvation input


CPCM Dielectric	-0.03049122Eh
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	-2950.73604728	Eh
Nuclear Repulsion	3253.41564524	Eh
Electronic Energy	-6204.15169252	Eh
One Electron Energy	-10538.42234427	Eh
Two Electron Energy	4334.27065176	Eh
Potential Energy	-5893.30060747	Eh
Kinetic Energy	2942.56456020	Eh
Virial Ratio	2.00277700
Dispersion correction	-0.022857460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30618	-0.82199	0.48419
y	9.20130	-7.46621	1.73509
z	3.94947	-2.96317	0.98630
μ [Debye]			5.22015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73604728	Eh
Final Single Point Energy	-2950.75890474
CPCM Dielectric	-0.03049122	Eh
Nuclear Repulsion	3253.41564524	Eh
Dispersion correction	-0.022857460	Eh

Report data

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