Terbufos_CONF230_octanol

Title:	Terbufos_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391468
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_CONF230_octanol
S	2.101348	0.035215	-0.966665
S	0.068751	-1.682717	0.617830
S	-1.587446	-0.068042	-1.894274
P	-1.287232	-0.224151	0.005715
O	-2.476850	-0.759265	0.929351
O	-0.868154	1.138157	0.736946
C	3.490055	0.073132	0.246240
C	4.078539	1.470880	0.070460
C	2.995551	-0.108888	1.673410
C	4.532123	-0.979705	-0.105429
C	1.308445	-1.556484	-0.716366
C	-3.739313	-0.071152	1.040205
C	-0.548469	2.366148	0.061380
C	-4.776406	-0.681978	0.130507
C	-1.756673	3.263857	-0.032215
H	4.423430	1.644090	-0.950756
H	3.356389	2.249189	0.322655
H	4.938448	1.590184	0.732683
H	3.826206	0.043783	2.367544
H	2.607019	-1.111736	1.850286
H	2.210720	0.605014	1.924325
H	5.371838	-0.916763	0.591491
H	4.136746	-1.994379	-0.035465
H	4.921829	-0.837496	-1.113697
H	0.824110	-1.819207	-1.656388
H	2.036681	-2.339447	-0.501977
H	-4.031044	-0.171253	2.085558
H	-3.621398	0.995995	0.837115
H	0.239908	2.827640	0.655793
H	-0.138670	2.157921	-0.927066
H	-4.534274	-0.525481	-0.919994
H	-4.883103	-1.752431	0.308910
H	-5.741814	-0.213965	0.327532
H	-2.537065	2.820262	-0.651623
H	-2.173015	3.486691	0.950781
H	-1.465953	4.209407	-0.492519

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	1.844203
S1	C11	1.795787
S2	P4	2.083456
S2	C11	1.825611
S3	P4	1.929885
P4	O5	1.598325
P4	O6	1.601939
O5	C12	1.442082
O6	C13	1.437550
C7	C9	1.521341
C7	C8	1.526732
C7	C10	1.522512
C8	H17	1.091269
C8	H16	1.091711
C8	H18	1.091887
C9	H19	1.093215
C9	H21	1.090217
C9	H20	1.089930
C10	H23	1.091229
C10	H22	1.093060
C10	H24	1.090275
C11	H26	1.090560
C11	H25	1.089608
C12	H27	1.089904
C12	C14	1.508715
C12	H28	1.092681
C13	H29	1.089881
C13	H30	1.090101
C13	C15	1.508111
C14	H33	1.090811
C14	H31	1.089345
C14	H32	1.090450
C15	H36	1.091083
C15	H34	1.090621
C15	H35	1.090540

Solvation input


CPCM Dielectric	-0.01729418Eh
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	-2042.19743062	Eh
Nuclear Repulsion	1727.51020976	Eh
Electronic Energy	-3769.70764038	Eh
One Electron Energy	-6250.63148925	Eh
Two Electron Energy	2480.92384887	Eh
Potential Energy	-4079.16502067	Eh
Kinetic Energy	2036.96759005	Eh
Virial Ratio	2.00256746
Dispersion correction	-0.018345654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.10359	-9.44789	0.65570
y	10.49385	-9.72725	0.76660
z	6.14447	-5.00265	1.14181
μ [Debye]			3.87269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19743062	Eh
Final Single Point Energy	-2042.21577628
CPCM Dielectric	-0.01729418	Eh
Nuclear Repulsion	1727.51020976	Eh
Dispersion correction	-0.018345654	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License