Terbufos_CONF393_octanol

Title:	Terbufos_CONF393_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391346
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_CONF393_octanol
S	1.896060	0.309879	1.194415
S	-0.026781	-1.023600	-0.819943
S	-2.713287	0.336775	-2.098109
P	-1.693447	0.170243	-0.475720
O	-2.436614	-0.392802	0.822273
O	-1.159830	1.516054	0.203438
C	3.524935	-0.249293	0.533692
C	3.425240	-0.661369	-0.927546
C	4.416605	0.981478	0.670964
C	4.071970	-1.390587	1.380406
C	0.783315	-1.049604	0.825900
C	-3.472110	-1.391005	0.750301
C	-0.429292	2.474381	-0.584481
C	-2.953935	-2.769653	0.419766
C	-0.030180	3.616342	0.311469
H	2.829988	-1.565464	-1.063384
H	2.994687	0.126705	-1.545130
H	4.424833	-0.880318	-1.311779
H	5.427640	0.739342	0.336971
H	4.486574	1.321778	1.705939
H	4.055717	1.812674	0.063198
H	4.187262	-1.095747	2.423824
H	3.430334	-2.272818	1.348208
H	5.053082	-1.695069	1.006729
H	1.302164	-2.007079	0.881289
H	0.016655	-1.075034	1.599513
H	-3.929503	-1.379543	1.738499
H	-4.227873	-1.074956	0.028354
H	0.452785	1.996763	-1.017015
H	-1.063700	2.823369	-1.402464
H	-3.775722	-3.480793	0.515747
H	-2.578294	-2.838775	-0.600797
H	-2.163886	-3.081216	1.103861
H	-0.899995	4.109748	0.746094
H	0.624343	3.283499	1.116862
H	0.512541	4.356037	-0.277751

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	1.844576
S1	C11	1.795048
S2	P4	2.078828
S2	C11	1.834593
S3	P4	1.923526
P4	O5	1.598156
P4	O6	1.599128
O5	C12	1.440084
O6	C13	1.439754
C7	C8	1.521500
C7	C9	1.526013
C7	C10	1.522736
C8	H17	1.089884
C8	H16	1.090947
C8	H18	1.093051
C9	H20	1.091729
C9	H21	1.091103
C9	H19	1.091958
C10	H24	1.093126
C10	H22	1.090387
C10	H23	1.091359
C11	H25	1.090427
C11	H26	1.089445
C12	H27	1.088979
C12	H28	1.091912
C12	C14	1.509447
C13	H29	1.092366
C13	H30	1.092411
C13	C15	1.505354
C14	H31	1.090993
C14	H32	1.089694
C14	H33	1.090520
C15	H36	1.090355
C15	H34	1.090379
C15	H35	1.089882

Solvation input


CPCM Dielectric	-0.01815588Eh
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	-2042.20183938	Eh
Nuclear Repulsion	1712.86887562	Eh
Electronic Energy	-3755.07071500	Eh
One Electron Energy	-6220.83776471	Eh
Two Electron Energy	2465.76704971	Eh
Potential Energy	-4079.16489210	Eh
Kinetic Energy	2036.96305272	Eh
Virial Ratio	2.00257186
Dispersion correction	-0.018150001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.56861	-19.99030	1.57831
y	-2.14489	1.24059	-0.90430
z	7.78883	-6.70092	1.08791
μ [Debye]			5.38739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20183938	Eh
Final Single Point Energy	-2042.21998938
CPCM Dielectric	-0.01815588	Eh
Nuclear Repulsion	1712.86887562	Eh
Dispersion correction	-0.018150001	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License