Temephos_CONF164_octanol

Title:	Temephos_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392551
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_CONF164_octanol
S	0.072254	-3.716004	0.035757
S	-4.548198	1.093643	-1.854553
S	3.327366	2.117250	0.779528
P	-4.827237	1.167015	0.039679
P	4.887975	1.271009	0.059551
O	-4.631615	-0.222037	0.849535
O	4.629620	-0.050182	-0.838475
O	-6.278065	1.576891	0.549015
O	-3.894915	2.143113	0.881518
O	5.803329	2.130878	-0.920484
O	5.964214	0.712683	1.091404
C	-1.304857	-2.623223	0.259541
C	1.405591	-2.573551	-0.204379
C	-3.519440	-1.011110	0.641812
C	3.556061	-0.884568	-0.610959
C	-2.458459	-2.833423	-0.486492
C	1.314999	-1.538891	-1.132407
C	-1.272381	-1.605763	1.209638
C	2.584435	-2.760374	0.507525
C	-3.573563	-2.030512	-0.292584
C	2.384931	-0.683231	-1.325687
C	-2.373856	-0.787734	1.392156
C	3.668681	-1.918626	0.300809
C	-7.448272	1.060010	-0.096226
C	-3.352966	3.339204	0.309753
C	5.214438	2.916686	-1.963016
C	6.374230	1.506704	2.211614
H	-2.491064	-3.617102	-1.232447
H	0.406194	-1.390065	-1.701312
H	-0.385022	-1.442275	1.807542
H	2.662210	-3.556822	1.236359
H	-4.471659	-2.194566	-0.873251
H	2.314729	0.126769	-2.040294
H	-2.347165	0.002753	2.130835
H	4.587280	-2.066231	0.854095
H	-7.452217	-0.030487	-0.108470
H	-7.527364	1.433534	-1.117039
H	-8.300301	1.409791	0.480898
H	-2.698320	3.108178	-0.529692
H	-4.140284	4.018019	-0.018046
H	-2.774472	3.818322	1.095329
H	6.036009	3.354995	-2.523901
H	4.614238	2.302307	-2.635651
H	4.594901	3.712911	-1.550155
H	7.116346	0.922667	2.749557
H	6.825192	2.445853	1.889679
H	5.531966	1.715205	2.871204

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	1.772188
S1	C12	1.772198
S2	P4	1.916080
S3	P5	1.915722
P4	O9	1.590813
P4	O8	1.591328
P4	O6	1.619753
P5	O11	1.592086
P5	O10	1.593021
P5	O7	1.618253
O6	C14	1.379391
O7	C15	1.378583
O8	C24	1.432790
O9	C25	1.432221
O10	C26	1.432187
O11	C27	1.432987
C12	C18	1.392467
C12	C16	1.389801
C13	C19	1.389742
C13	C17	1.392826
C14	C22	1.387543
C14	C20	1.383910
C15	C23	1.383214
C15	C21	1.386693
C16	C20	1.387704
C16	H28	1.082435
C17	H29	1.082464
C17	C21	1.383570
C18	C22	1.384100
C18	H30	1.082416
C19	H31	1.082394
C19	C23	1.388114
C20	H32	1.081972
C21	H33	1.082447
C22	H34	1.082233
C23	H35	1.082468
C24	H37	1.089878
C24	H38	1.086910
C24	H36	1.090573
C25	H41	1.086894
C25	H40	1.090005
C25	H39	1.089313
C26	H42	1.087054
C26	H44	1.090071
C26	H43	1.090935
C27	H46	1.090417
C27	H45	1.086839
C27	H47	1.089927

Solvation input


CPCM Dielectric	-0.03039116Eh
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	-2950.73639387	Eh
Nuclear Repulsion	3348.20062430	Eh
Electronic Energy	-6298.93701817	Eh
One Electron Energy	-10728.30334880	Eh
Two Electron Energy	4429.36633064	Eh
Potential Energy	-5893.29901746	Eh
Kinetic Energy	2942.56262359	Eh
Virial Ratio	2.00277777
Dispersion correction	-0.023610489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.71673	-1.26286	0.45387
y	10.22717	-9.01619	1.21098
z	0.51976	-0.32872	0.19104
μ [Debye]			3.32283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73639387	Eh
Final Single Point Energy	-2950.76000436
CPCM Dielectric	-0.03039116	Eh
Nuclear Repulsion	3348.2006243	Eh
Dispersion correction	-0.023610489	Eh

Report data

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