Temephos_CONF234_octanol

Title:	Temephos_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392513
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_CONF234_octanol
S	-0.134079	-3.031020	-0.467439
S	-6.628645	-0.878101	0.664405
S	5.618837	0.803588	-2.532555
P	-5.729946	0.788304	0.960019
P	5.694900	0.973424	-0.626349
O	-4.379528	1.042675	0.106533
O	5.018503	-0.214973	0.232094
O	-5.205481	1.080873	2.432906
O	-6.525896	2.122916	0.617790
O	7.138298	1.019648	0.040764
O	4.988124	2.233899	0.040333
C	-1.374682	-1.782688	-0.280509
C	1.367777	-2.116854	-0.263324
C	-3.398642	0.080683	-0.002541
C	3.800120	-0.805369	0.014731
C	-1.394212	-0.932630	0.822285
C	2.430804	-2.738616	0.383674
C	-2.379647	-1.695618	-1.236491
C	1.538180	-0.834989	-0.774470
C	-2.399017	0.009418	0.957557
C	3.649771	-2.092656	0.506811
C	-3.405284	-0.772695	-1.091446
C	2.742273	-0.167373	-0.619844
C	-5.944326	0.689965	3.594622
C	-7.232082	2.267176	-0.618836
C	8.206862	0.185665	-0.419012
C	5.157626	3.548270	-0.503159
H	-0.621369	-0.995896	1.577526
H	2.315242	-3.731499	0.799730
H	-2.366622	-2.344686	-2.102484
H	0.728844	-0.334808	-1.290118
H	-2.401463	0.683418	1.804285
H	4.475898	-2.581328	1.007391
H	-4.187230	-0.704345	-1.836173
H	2.829846	0.839936	-1.003522
H	-5.315531	0.917408	4.451474
H	-6.161962	-0.377648	3.581972
H	-6.875424	1.250998	3.674743
H	-7.743843	3.225126	-0.575242
H	-6.545442	2.267550	-1.466012
H	-7.968060	1.473174	-0.748050
H	8.409195	0.352703	-1.476959
H	9.084419	0.459663	0.160987
H	7.983726	-0.868568	-0.252944
H	4.531847	4.211370	0.088591
H	6.195279	3.874392	-0.428395
H	4.837991	3.587438	-1.544655

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	1.770010
S1	C12	1.769851
S2	P4	1.916234
S3	P5	1.915268
P4	O9	1.591178
P4	O8	1.590615
P4	O6	1.617644
P5	O11	1.591476
P5	O10	1.590778
P5	O7	1.614535
O6	C14	1.378210
O7	C15	1.371230
O8	C24	1.431183
O9	C25	1.431347
O10	C26	1.431346
O11	C27	1.432371
C12	C18	1.389762
C12	C16	1.392528
C13	C19	1.390498
C13	C17	1.391122
C14	C20	1.387846
C14	C22	1.383478
C15	C21	1.386310
C15	C23	1.388800
C16	C20	1.383975
C16	H28	1.082441
C17	C21	1.385030
C17	H29	1.082716
C18	H30	1.082314
C18	C22	1.387356
C19	C23	1.385446
C19	H31	1.082173
C20	H32	1.082234
C21	H33	1.082528
C22	H34	1.082003
C23	H35	1.081457
C24	H38	1.090010
C24	H36	1.086880
C24	H37	1.089644
C25	H40	1.090496
C25	H39	1.086954
C25	H41	1.090321
C26	H43	1.087005
C26	H42	1.089996
C26	H44	1.090310
C27	H46	1.090261
C27	H45	1.086954
C27	H47	1.090144

Solvation input


CPCM Dielectric	-0.03043181Eh
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	-2950.73603327	Eh
Nuclear Repulsion	3252.70611838	Eh
Electronic Energy	-6203.44215165	Eh
One Electron Energy	-10536.99852484	Eh
Two Electron Energy	4333.55637319	Eh
Potential Energy	-5893.30108328	Eh
Kinetic Energy	2942.56505002	Eh
Virial Ratio	2.00277682
Dispersion correction	-0.022839537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34154	-0.85497	0.48657
y	9.24906	-7.50996	1.73910
z	3.93015	-2.94380	0.98635
μ [Debye]			5.23024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73603327	Eh
Final Single Point Energy	-2950.7588728
CPCM Dielectric	-0.03043181	Eh
Nuclear Repulsion	3252.70611838	Eh
Dispersion correction	-0.022839537	Eh

Report data

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