Temephos_CONF38_octanol

Title:	Temephos_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392469
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_CONF38_octanol
S	0.003438	-3.901418	-0.004709
S	-3.506921	2.020751	-0.827173
S	3.502498	2.039959	0.823304
P	-4.734988	1.229398	0.410375
P	4.733029	1.243160	-0.408351
O	-4.723716	-0.385406	0.496164
O	4.722334	-0.371928	-0.487719
O	-6.285183	1.499146	0.173520
O	-4.577840	1.596802	1.951397
O	4.579436	1.604482	-1.951148
O	6.282758	1.513568	-0.169175
C	-1.367309	-2.787719	0.129946
C	1.370810	-2.782755	-0.132859
C	-3.586071	-1.149213	0.381428
C	3.585694	-1.137533	-0.376335
C	-2.484828	-2.996249	-0.669358
C	1.374263	-1.745764	-1.061351
C	-1.372303	-1.753842	1.061916
C	2.487759	-2.990642	0.667410
C	-3.598259	-2.178610	-0.542940
C	2.474703	-0.915395	-1.179542
C	-2.474779	-0.926810	1.184088
C	3.599167	-2.169669	0.545021
C	-6.852586	1.470366	-1.140169
C	-4.371834	2.951792	2.366916
C	4.374650	2.957738	-2.372815
C	6.847626	1.490184	1.145672
H	-2.490301	-3.789890	-1.405449
H	0.516671	-1.578048	-1.700105
H	-0.514274	-1.585822	1.699996
H	2.494435	-3.786633	1.400946
H	-4.467045	-2.338168	-1.168641
H	2.465949	-0.122565	-1.916149
H	-2.467306	-0.135959	1.922856
H	4.467616	-2.329045	1.171236
H	-7.899868	1.740919	-1.031693
H	-6.784470	0.473771	-1.577872
H	-6.361819	2.189799	-1.796050
H	-5.241717	3.569095	2.140591
H	-4.222186	2.927132	3.443237
H	-3.488827	3.379284	1.891082
H	3.490164	3.387101	-1.901453
H	5.243802	3.576014	-2.146357
H	4.228303	2.928652	-3.449481
H	6.355368	2.212017	1.797790
H	6.779040	0.495286	1.587150
H	7.895019	1.760680	1.038135

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	1.771309
S1	C12	1.771272
S2	P4	1.914657
S3	P5	1.914698
P4	O9	1.591989
P4	O8	1.591216
P4	O6	1.617121
P5	O11	1.591221
P5	O10	1.591970
P5	O7	1.617072
O6	C14	1.375064
O7	C15	1.374957
O8	C24	1.431277
O9	C25	1.432164
O10	C26	1.432146
O11	C27	1.431239
C12	C16	1.389684
C12	C18	1.391939
C13	C19	1.389684
C13	C17	1.391927
C14	C22	1.388775
C14	C20	1.383569
C15	C23	1.383612
C15	C21	1.388808
C16	H28	1.082463
C16	C20	1.387171
C17	H29	1.082404
C17	C21	1.383637
C18	H30	1.082400
C18	C22	1.383604
C19	H31	1.082461
C19	C23	1.387157
C20	H32	1.082474
C21	H33	1.082241
C22	H34	1.082257
C23	H35	1.082474
C24	H37	1.090608
C24	H38	1.090237
C24	H36	1.087090
C25	H41	1.090353
C25	H40	1.086954
C25	H39	1.090405
C26	H43	1.090401
C26	H42	1.090344
C26	H44	1.086956
C27	H46	1.090609
C27	H45	1.090238
C27	H47	1.087090

Solvation input


CPCM Dielectric	-0.03122428Eh
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	-2950.73658885	Eh
Nuclear Repulsion	3342.13975718	Eh
Electronic Energy	-6292.87634603	Eh
One Electron Energy	-10716.43793534	Eh
Two Electron Energy	4423.56158931	Eh
Potential Energy	-5893.30618930	Eh
Kinetic Energy	2942.56960045	Eh
Virial Ratio	2.00277546
Dispersion correction	-0.023331823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00216	0.00025	0.00241
y	9.82222	-8.81805	1.00417
z	-0.00451	0.00458	0.00007
μ [Debye]			2.55240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73658885	Eh
Final Single Point Energy	-2950.75992067
CPCM Dielectric	-0.03122428	Eh
Nuclear Repulsion	3342.13975718	Eh
Dispersion correction	-0.023331823	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License