Terbufos_CONF235_octanol

Title:	Terbufos_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391463
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_CONF235_octanol
S	2.031220	-0.857175	-0.991287
S	0.489958	0.900207	1.029736
S	-1.238982	0.522144	-1.889034
P	-1.333534	0.778980	0.018722
O	-2.201961	-0.295534	0.830905
O	-2.005281	2.134894	0.538668
C	3.414137	-1.489276	0.053100
C	3.562256	-2.944948	-0.380540
C	4.694317	-0.721177	-0.246339
C	3.077971	-1.418942	1.535676
C	1.704372	0.779143	-0.333387
C	-2.326761	-1.675031	0.443325
C	-3.375818	2.441952	0.205434
C	-1.110022	-2.495263	0.795675
C	-3.640564	3.876676	0.580605
H	4.395530	-3.404347	0.155449
H	2.665698	-3.526839	-0.160322
H	3.771745	-3.035119	-1.448499
H	4.967849	-0.794596	-1.299692
H	5.520016	-1.127203	0.344514
H	4.610192	0.337138	0.007813
H	3.874276	-1.896388	2.112855
H	2.998304	-0.392007	1.895021
H	2.144635	-1.932626	1.766375
H	2.612620	1.236112	0.060950
H	1.365825	1.408415	-1.154460
H	-3.205247	-2.035843	0.977832
H	-2.540204	-1.733451	-0.626610
H	-3.537857	2.284277	-0.863973
H	-4.040243	1.768770	0.751391
H	-1.315096	-3.542033	0.564652
H	-0.232086	-2.195165	0.222238
H	-0.872913	-2.428387	1.858080
H	-3.496266	4.047382	1.648039
H	-2.997589	4.561753	0.027187
H	-4.676032	4.122647	0.341297

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	1.793655
S1	C7	1.844656
S2	C11	1.829634
S2	P4	2.088533
S3	P4	1.927288
P4	O6	1.600028
P4	O5	1.602619
O5	C12	1.438334
O6	C13	1.443503
C7	C8	1.526094
C7	C10	1.521836
C7	C9	1.522662
C8	H16	1.092098
C8	H18	1.092041
C8	H17	1.091288
C9	H20	1.093500
C9	H21	1.091651
C9	H19	1.090762
C10	H22	1.093248
C10	H24	1.090050
C10	H23	1.090904
C11	H26	1.088466
C11	H25	1.090521
C12	H28	1.092580
C12	C14	1.509101
C12	H27	1.089780
C13	H29	1.093046
C13	C15	1.506412
C13	H30	1.092110
C14	H31	1.091400
C14	H33	1.090595
C14	H32	1.090716
C15	H34	1.090586
C15	H36	1.090855
C15	H35	1.090421

Solvation input


CPCM Dielectric	-0.01693813Eh
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	-2042.19838480	Eh
Nuclear Repulsion	1702.78939618	Eh
Electronic Energy	-3744.98778098	Eh
One Electron Energy	-6201.24811940	Eh
Two Electron Energy	2456.26033842	Eh
Potential Energy	-4079.15550282	Eh
Kinetic Energy	2036.95711802	Eh
Virial Ratio	2.00257309
Dispersion correction	-0.017486166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27921	-11.02284	0.25637
y	-9.72059	9.28204	-0.43855
z	6.64567	-5.54990	1.09577
μ [Debye]			3.06997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1983848	Eh
Final Single Point Energy	-2042.21587097
CPCM Dielectric	-0.01693813	Eh
Nuclear Repulsion	1702.78939618	Eh
Dispersion correction	-0.017486166	Eh

Report data

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