Terbufos_CONF669_octanol

Title:	Terbufos_CONF669_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391203
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF669_octanol
S	2.663005	-1.697257	0.578011
S	0.353058	-0.608507	-0.956481
S	-2.546174	0.426737	-2.118651
P	-1.571867	0.023068	-0.508996
O	-2.138572	-1.144403	0.421536
O	-1.418946	1.197798	0.576213
C	3.887270	-0.318969	0.508483
C	3.615242	0.604370	-0.669363
C	3.887784	0.459683	1.816572
C	5.221433	-1.036019	0.321549
C	1.071802	-0.876544	0.713761
C	-3.548481	-1.399496	0.584339
C	-0.949190	2.504494	0.190561
C	-4.229438	-0.375503	1.457714
C	-2.095422	3.480959	0.110956
H	4.408066	1.354160	-0.735223
H	3.590058	0.059590	-1.613389
H	2.671618	1.141011	-0.561205
H	2.939504	0.969087	1.994836
H	4.661900	1.230458	1.786232
H	4.091123	-0.187266	2.670177
H	6.027645	-0.300662	0.287677
H	5.435852	-1.720772	1.144108
H	5.251089	-1.602851	-0.610323
H	0.416962	-1.536309	1.280682
H	1.152405	0.067578	1.249692
H	-4.021166	-1.456758	-0.398537
H	-3.596465	-2.388953	1.036830
H	-0.233181	2.802353	0.956673
H	-0.410194	2.456894	-0.759634
H	-5.253718	-0.701015	1.645396
H	-3.730613	-0.273864	2.421690
H	-4.279452	0.605096	0.983688
H	-2.795971	3.209825	-0.678550
H	-2.637627	3.536593	1.055470
H	-1.706553	4.476126	-0.109045

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	C11	1.795529
S1	C7	1.844813
S2	C11	1.837973
S2	P4	2.074721
S3	P4	1.924373
P4	O5	1.596882
P4	O6	1.606566
O5	C12	1.442020
O6	C13	1.441129
C7	C10	1.526138
C7	C8	1.521143
C7	C9	1.522300
C8	H16	1.093203
C8	H18	1.090921
C8	H17	1.090231
C9	H21	1.090198
C9	H20	1.092827
C9	H19	1.091103
C10	H24	1.091129
C10	H22	1.091730
C10	H23	1.091543
C11	H25	1.088809
C11	H26	1.088616
C12	H28	1.089071
C12	C14	1.508326
C12	H27	1.092133
C13	H29	1.090099
C13	H30	1.093459
C13	C15	1.507869
C14	H33	1.090310
C14	H32	1.090141
C14	H31	1.091023
C15	H36	1.090861
C15	H34	1.089772
C15	H35	1.090499

Solvation input


CPCM Dielectric	-0.01887216Eh
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	-2042.20105410	Eh
Nuclear Repulsion	1673.36388648	Eh
Electronic Energy	-3715.56494058	Eh
One Electron Energy	-6141.61110996	Eh
Two Electron Energy	2426.04616938	Eh
Potential Energy	-4079.15614828	Eh
Kinetic Energy	2036.95509418	Eh
Virial Ratio	2.00257539
Dispersion correction	-0.017249465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.32229	-11.57513	0.74715
y	11.71801	-10.54904	1.16897
z	13.18803	-11.23920	1.94883
μ [Debye]			6.08052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.2010541	Eh
Final Single Point Energy	-2042.21830356
CPCM Dielectric	-0.01887216	Eh
Nuclear Repulsion	1673.36388648	Eh
Dispersion correction	-0.017249465	Eh

Report data

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