Temephos_CONF388_octanol

Title:	Temephos_CONF388_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392466
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_CONF388_octanol
S	0.147756	-3.194222	0.979984
S	-3.992170	2.086210	-0.362858
S	5.089248	1.875939	1.183688
P	-5.381219	0.893283	0.200997
P	5.429201	1.072145	-0.523016
O	-5.105699	-0.682772	-0.040533
O	4.148590	0.500198	-1.323625
O	-6.808930	1.044925	-0.483721
O	-5.761757	0.890392	1.745653
O	6.066755	1.996850	-1.649978
O	6.388941	-0.196133	-0.553925
C	-1.400432	-2.397711	0.660266
C	1.310779	-2.051731	0.289663
C	-3.869101	-1.239888	0.204886
C	3.227972	-0.347692	-0.745578
C	-2.300177	-2.238127	1.706836
C	2.415843	-2.566672	-0.379188
C	-1.752746	-1.986878	-0.623285
C	1.176862	-0.674325	0.442077
C	-3.544267	-1.665568	1.480601
C	3.386774	-1.715369	-0.884991
C	-2.979852	-1.389384	-0.849249
C	2.129139	0.180964	-0.085773
C	-6.945125	1.219488	-1.897510
C	-5.852503	2.105445	2.497790
C	5.612155	3.338702	-1.854807
C	7.607942	-0.225614	0.197144
H	-2.033647	-2.550114	2.708385
H	2.523901	-3.634951	-0.517446
H	-1.066019	-2.119143	-1.449436
H	0.326146	-0.257913	0.965720
H	-4.245916	-1.551035	2.296541
H	4.241126	-2.118611	-1.412955
H	-3.252992	-1.060352	-1.843360
H	2.015720	1.252066	0.016862
H	-6.327316	2.043408	-2.256009
H	-7.991019	1.449607	-2.084321
H	-6.677996	0.306477	-2.430488
H	-5.973427	1.817688	3.539019
H	-4.946752	2.703069	2.393741
H	-6.715138	2.694263	2.185466
H	4.595514	3.350980	-2.248934
H	5.649461	3.914053	-0.929382
H	6.283068	3.787829	-2.582664
H	8.319678	0.507460	-0.183179
H	7.424153	-0.039396	1.255388
H	8.023187	-1.222803	0.075985

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	1.770438
S1	C12	1.770179
S2	P4	1.915846
S3	P5	1.916896
P4	O9	1.590842
P4	O8	1.590658
P4	O6	1.618084
P5	O7	1.614950
P5	O10	1.591100
P5	O11	1.590781
O6	C14	1.378326
O7	C15	1.378620
O8	C24	1.431021
O9	C25	1.431886
O10	C26	1.431497
O11	C27	1.432109
C12	C16	1.389358
C12	C18	1.392987
C13	C17	1.390573
C13	C19	1.392268
C14	C20	1.383535
C14	C22	1.387196
C15	C21	1.383906
C15	C23	1.386454
C16	H28	1.082347
C16	C20	1.388080
C17	C21	1.386817
C17	H29	1.082595
C18	C22	1.383419
C18	H30	1.082411
C19	H31	1.082275
C19	C23	1.384549
C20	H32	1.082214
C21	H33	1.082251
C22	H34	1.082185
C23	H35	1.081969
C24	H38	1.090419
C24	H37	1.087082
C24	H36	1.090437
C25	H40	1.090122
C25	H41	1.090134
C25	H39	1.087007
C26	H43	1.090336
C26	H44	1.087021
C26	H42	1.090434
C27	H46	1.090108
C27	H47	1.086965
C27	H45	1.090234

Solvation input


CPCM Dielectric	-0.02980861Eh
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	-2950.73682726	Eh
Nuclear Repulsion	3290.50189658	Eh
Electronic Energy	-6241.23872384	Eh
One Electron Energy	-10613.00759779	Eh
Two Electron Energy	4371.76887396	Eh
Potential Energy	-5893.31217583	Eh
Kinetic Energy	2942.57534857	Eh
Virial Ratio	2.00277358
Dispersion correction	-0.023133508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04560	-0.36535	-0.41096
y	6.54713	-6.09902	0.44811
z	-2.51809	1.75985	-0.75824
μ [Debye]			2.47042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73682726	Eh
Final Single Point Energy	-2950.75996077
CPCM Dielectric	-0.02980861	Eh
Nuclear Repulsion	3290.50189658	Eh
Dispersion correction	-0.023133508	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License