Terbufos_CONF57_octanol

Title:	Terbufos_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391253
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_CONF57_octanol
S	2.125120	0.113698	-0.991521
S	-0.037195	-1.649231	0.363018
S	-1.524259	0.351128	-1.954363
P	-1.237586	-0.010772	-0.082357
O	-2.536674	-0.348034	0.795983
O	-0.602771	1.162422	0.793296
C	3.456334	0.015045	0.279555
C	4.535035	-0.961330	-0.168891
C	4.015289	1.434703	0.327290
C	2.910398	-0.373327	1.645155
C	1.274020	-1.463592	-0.904812
C	-3.545809	-1.276999	0.358606
C	-0.680020	2.548695	0.414675
C	-4.872452	-0.839309	0.922096
C	-2.052133	3.129662	0.650868
H	4.150507	-1.977316	-0.274824
H	4.971060	-0.664785	-1.123396
H	5.338824	-0.996625	0.571272
H	4.850557	1.475779	1.029595
H	3.264386	2.152000	0.662604
H	4.388692	1.761792	-0.644969
H	2.547694	-1.400893	1.668276
H	3.709892	-0.297361	2.386962
H	2.096416	0.279508	1.959841
H	0.820067	-1.630025	-1.880968
H	1.964558	-2.288420	-0.723669
H	-3.581786	-1.304889	-0.732997
H	-3.277885	-2.274624	0.712436
H	0.066789	3.044926	1.033206
H	-0.378029	2.660103	-0.628176
H	-4.860422	-0.816375	2.012156
H	-5.154378	0.147662	0.554645
H	-5.643940	-1.545104	0.612588
H	-2.801503	2.685444	-0.005378
H	-2.371869	2.997919	1.684879
H	-2.026408	4.200085	0.442842

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	1.843230
S1	C11	1.794362
S2	P4	2.079386
S2	C11	1.833341
S3	P4	1.928097
P4	O5	1.604013
P4	O6	1.595664
O5	C12	1.439662
O6	C13	1.439123
C7	C10	1.521099
C7	C9	1.526479
C7	C8	1.522501
C8	H16	1.091472
C8	H18	1.093235
C8	H17	1.090475
C9	H20	1.091240
C9	H21	1.091652
C9	H19	1.092059
C10	H23	1.093270
C10	H24	1.089857
C10	H22	1.089945
C11	H26	1.090870
C11	H25	1.089336
C12	H27	1.092552
C12	H28	1.091895
C12	C14	1.506345
C13	H29	1.089289
C13	H30	1.091398
C13	C15	1.508643
C14	H32	1.090236
C14	H33	1.090475
C14	H31	1.090368
C15	H36	1.090753
C15	H35	1.090305
C15	H34	1.090662

Solvation input


CPCM Dielectric	-0.01689687Eh
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	-2042.19902753	Eh
Nuclear Repulsion	1725.31094806	Eh
Electronic Energy	-3767.50997559	Eh
One Electron Energy	-6246.42416267	Eh
Two Electron Energy	2478.91418708	Eh
Potential Energy	-4079.16969295	Eh
Kinetic Energy	2036.97066541	Eh
Virial Ratio	2.00256673
Dispersion correction	-0.017697574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.73472	-8.19383	0.54090
y	5.38881	-5.68571	-0.29689
z	9.44628	-8.40439	1.04188
μ [Debye]			3.07782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19902753	Eh
Final Single Point Energy	-2042.2167251
CPCM Dielectric	-0.01689687	Eh
Nuclear Repulsion	1725.31094806	Eh
Dispersion correction	-0.017697574	Eh

Report data

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