Terbufos_CONF132_octanol

Title:	Terbufos_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391530
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_CONF132_octanol
S	2.022409	-0.953983	-0.947652
S	0.462326	1.091393	0.749170
S	-1.373493	1.191448	-2.110132
P	-1.281323	0.583098	-0.287281
O	-1.488074	-0.990810	-0.191095
O	-2.370535	1.132664	0.751207
C	3.344381	-1.479060	0.227641
C	3.484069	-2.977585	-0.023227
C	4.650226	-0.769271	-0.103053
C	2.943368	-1.225968	1.672889
C	1.722526	0.767572	-0.534525
C	-1.374214	-1.758942	1.024018
C	-2.682570	2.538054	0.845531
C	-2.734255	-2.161112	1.536834
C	-3.999335	2.832975	0.174809
H	3.743353	-3.195841	-1.060895
H	4.281730	-3.379276	0.605155
H	2.566920	-3.516760	0.219111
H	5.441535	-1.111760	0.568825
H	4.574341	0.312494	0.018660
H	4.968320	-0.972275	-1.126217
H	2.862001	-0.162431	1.900270
H	1.992948	-1.699720	1.919277
H	3.706653	-1.636833	2.338841
H	2.629860	1.262052	-0.185897
H	1.411367	1.278557	-1.446036
H	-0.781200	-2.635265	0.763101
H	-0.817623	-1.203848	1.781955
H	-2.721385	2.764480	1.910369
H	-1.881232	3.140535	0.411358
H	-3.298591	-2.715438	0.786577
H	-2.606550	-2.812286	2.402838
H	-3.324003	-1.300646	1.851941
H	-4.806911	2.238172	0.601702
H	-4.248309	3.884911	0.318899
H	-3.952700	2.641582	-0.896754

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	1.795649
S1	C7	1.845164
S2	C11	1.827796
S2	P4	2.091150
S3	P4	1.923895
P4	O6	1.602143
P4	O5	1.590341
O5	C12	1.442044
O6	C13	1.442700
C7	C8	1.525787
C7	C10	1.521055
C7	C9	1.522626
C8	H17	1.092009
C8	H16	1.091613
C8	H18	1.091146
C9	H19	1.093110
C9	H20	1.091232
C9	H21	1.090532
C10	H24	1.093118
C10	H23	1.090159
C10	H22	1.090612
C11	H25	1.090554
C11	H26	1.090311
C12	H28	1.091967
C12	C14	1.508122
C12	H27	1.089810
C13	H30	1.092535
C13	H29	1.089337
C13	C15	1.506890
C14	H32	1.091008
C14	H33	1.089723
C14	H31	1.090247
C15	H36	1.089520
C15	H35	1.090559
C15	H34	1.090049

Solvation input


CPCM Dielectric	-0.01974567Eh
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	-2042.19990182	Eh
Nuclear Repulsion	1708.81068048	Eh
Electronic Energy	-3751.01058230	Eh
One Electron Energy	-6213.02155033	Eh
Two Electron Energy	2462.01096803	Eh
Potential Energy	-4079.15950753	Eh
Kinetic Energy	2036.95960571	Eh
Virial Ratio	2.00257261
Dispersion correction	-0.017642441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65223	-8.62589	1.02634
y	-9.03954	8.97713	-0.06241
z	13.31552	-10.88743	2.42809
μ [Debye]			6.70229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19990182	Eh
Final Single Point Energy	-2042.21754426
CPCM Dielectric	-0.01974567	Eh
Nuclear Repulsion	1708.81068048	Eh
Dispersion correction	-0.017642441	Eh

Report data

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