Temephos_CONF535_octanol

Title:	Temephos_CONF535_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392399
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_CONF535_octanol
S	-0.062872	-3.254000	-0.614582
S	-5.150755	-0.070769	3.179629
S	4.694254	1.584202	-2.641248
P	-5.377064	0.689745	1.439192
P	5.451765	1.099583	-0.950471
O	-5.098781	-0.256124	0.156178
O	4.433279	0.508634	0.157494
O	-4.425990	1.919184	1.069158
O	-6.874636	1.137392	1.161760
O	6.566285	-0.035387	-0.928758
O	6.155806	2.256483	-0.116325
C	-1.529418	-2.297775	-0.363239
C	1.235475	-2.071271	-0.406089
C	-3.904959	-0.928399	0.000455
C	3.396813	-0.359150	-0.081634
C	-1.721346	-1.058935	-0.969968
C	1.209499	-1.090589	0.581935
C	-2.543985	-2.850390	0.410107
C	2.356980	-2.190861	-1.217350
C	-2.900812	-0.361987	-0.770875
C	2.277082	-0.223125	0.727782
C	-3.740499	-2.171540	0.585769
C	3.448423	-1.351667	-1.047900
C	-4.098956	2.928110	2.029837
C	-7.307547	1.670597	-0.098940
C	7.624932	-0.055345	-1.891775
C	5.604369	3.575786	-0.051309
H	-0.949118	-0.625415	-1.592198
H	0.354660	-0.989232	1.237783
H	-2.404226	-3.810736	0.889634
H	2.393333	-2.945430	-1.992978
H	-3.047326	0.603161	-1.238209
H	2.249060	0.548962	1.486280
H	-4.532014	-2.607604	1.180365
H	4.315491	-1.490285	-1.679219
H	-3.391393	3.597704	1.547589
H	-3.635517	2.491865	2.914534
H	-4.982377	3.494489	2.325640
H	-7.451974	0.871140	-0.824783
H	-8.260117	2.161801	0.083495
H	-6.604789	2.402966	-0.496343
H	8.298771	0.790094	-1.752033
H	8.173235	-0.979731	-1.730603
H	7.233275	-0.043605	-2.909187
H	6.315261	4.181279	0.504764
H	5.474448	3.997767	-1.047744
H	4.647489	3.577366	0.471355

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	1.768622
S1	C12	1.768699
S2	P4	1.912778
S3	P5	1.915047
P4	O9	1.587475
P4	O8	1.597807
P4	O6	1.618096
P5	O11	1.590563
P5	O10	1.590844
P5	O7	1.616824
O6	C14	1.378918
O7	C15	1.372768
O8	C24	1.431009
O9	C25	1.435648
O10	C26	1.431270
O11	C27	1.431388
C12	C16	1.392724
C12	C18	1.390249
C13	C17	1.392337
C13	C19	1.389323
C14	C20	1.387113
C14	C22	1.383849
C15	C23	1.386154
C15	C21	1.388328
C16	H28	1.082334
C16	C20	1.384382
C17	H29	1.082201
C17	C21	1.383293
C18	C22	1.386845
C18	H30	1.082471
C19	C23	1.387158
C19	H31	1.082726
C20	H32	1.082302
C21	H33	1.082692
C22	H34	1.081754
C23	H35	1.081474
C24	H36	1.086998
C24	H37	1.089851
C24	H38	1.090283
C25	H41	1.090029
C25	H40	1.087177
C25	H39	1.089421
C26	H44	1.090257
C26	H43	1.086785
C26	H42	1.090116
C27	H47	1.090321
C27	H45	1.086833
C27	H46	1.089876

Solvation input


CPCM Dielectric	-0.03199768Eh
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	-2950.73532651	Eh
Nuclear Repulsion	3279.53105816	Eh
Electronic Energy	-6230.26638467	Eh
One Electron Energy	-10590.41194165	Eh
Two Electron Energy	4360.14555698	Eh
Potential Energy	-5893.29618323	Eh
Kinetic Energy	2942.56085672	Eh
Virial Ratio	2.00277801
Dispersion correction	-0.023186691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.08356	-3.29010	0.79346
y	12.91653	-10.70830	2.20822
z	-2.99056	2.14973	-0.84083
μ [Debye]			6.33557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73532651	Eh
Final Single Point Energy	-2950.7585132
CPCM Dielectric	-0.03199768	Eh
Nuclear Repulsion	3279.53105816	Eh
Dispersion correction	-0.023186691	Eh

Report data

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