Terbufos_CONF502_octanol

Title:	Terbufos_CONF502_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391294
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_CONF502_octanol
S	3.030838	-0.147155	0.981617
S	0.041722	-0.029103	1.267803
S	-0.849603	0.598891	-1.964553
P	-1.421481	0.468094	-0.123253
O	-2.548150	-0.628081	0.185587
O	-2.089493	1.774059	0.505729
C	3.240750	-1.324143	-0.425224
C	2.016471	-2.209732	-0.606111
C	3.549489	-0.565369	-1.708969
C	4.444494	-2.166574	-0.010677
C	1.542798	0.763575	0.568176
C	-2.417684	-1.993340	-0.249987
C	-3.139806	2.492688	-0.178647
C	-3.784269	-2.628119	-0.236412
C	-3.221823	3.878809	0.405442
H	1.760366	-2.738989	0.311780
H	1.141253	-1.644681	-0.928122
H	2.221269	-2.955860	-1.378429
H	2.720396	0.068023	-2.025504
H	3.735222	-1.271948	-2.519744
H	4.433203	0.063102	-1.603232
H	4.670242	-2.890739	-0.796186
H	5.337927	-1.557695	0.140612
H	4.253415	-2.723217	0.908221
H	1.633710	1.760538	0.994791
H	1.422343	0.869648	-0.510368
H	-1.987493	-2.022607	-1.254034
H	-1.735402	-2.515407	0.424935
H	-2.920855	2.535827	-1.247917
H	-4.078834	1.952379	-0.045283
H	-3.694934	-3.672824	-0.533420
H	-4.231709	-2.601077	0.757287
H	-4.459367	-2.136793	-0.937844
H	-2.296370	4.434149	0.249422
H	-4.026719	4.425415	-0.087037
H	-3.440177	3.855708	1.473445

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	C7	1.846230
S1	C11	1.792938
S2	C11	1.836041
S2	P4	2.079232
S3	P4	1.932495
P4	O5	1.601988
P4	O6	1.596059
O5	C12	1.438985
O6	C13	1.444976
C7	C9	1.522846
C7	C10	1.526610
C7	C8	1.521791
C8	H18	1.093217
C8	H17	1.090404
C8	H16	1.090058
C9	H20	1.091378
C9	H19	1.090310
C9	H21	1.089544
C10	H24	1.091209
C10	H23	1.091716
C10	H22	1.091971
C11	H26	1.090421
C11	H25	1.088210
C12	C14	1.506879
C12	H27	1.092717
C12	H28	1.092512
C13	H29	1.092309
C13	H30	1.091555
C13	C15	1.506392
C14	H32	1.090125
C14	H33	1.090489
C14	H31	1.089772
C15	H34	1.090508
C15	H36	1.090341
C15	H35	1.090491

Solvation input


CPCM Dielectric	-0.01509348Eh
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	-2042.20092770	Eh
Nuclear Repulsion	1678.55660354	Eh
Electronic Energy	-3720.75753123	Eh
One Electron Energy	-6152.28722224	Eh
Two Electron Energy	2431.52969101	Eh
Potential Energy	-4079.15881499	Eh
Kinetic Energy	2036.95788730	Eh
Virial Ratio	2.00257396
Dispersion correction	-0.016910232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.84761	-3.46794	-0.62033
y	-8.14953	7.65702	-0.49251
z	-6.55583	6.20571	-0.35012
μ [Debye]			2.20121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.2009277	Eh
Final Single Point Energy	-2042.21783793
CPCM Dielectric	-0.01509348	Eh
Nuclear Repulsion	1678.55660354	Eh
Dispersion correction	-0.016910232	Eh

Report data

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