Terbufos_CONF442_octanol

Title:	Terbufos_CONF442_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391322
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_CONF442_octanol
S	1.885130	-1.085161	0.736714
S	0.293882	1.354612	1.284028
S	-0.780198	0.565925	-1.863774
P	-1.177973	0.571847	0.021582
O	-1.546846	-0.823788	0.694694
O	-2.437919	1.446606	0.483469
C	3.189779	-1.592477	-0.463261
C	4.475343	-0.816350	-0.214420
C	3.403671	-3.074828	-0.174015
C	2.707103	-1.403210	-1.894090
C	1.787952	0.703726	0.489697
C	-1.913618	-1.994394	-0.058336
C	-2.590790	2.820890	0.080096
C	-3.349607	-1.939460	-0.513963
C	-4.052751	3.177972	0.142708
H	5.266399	-1.190250	-0.870000
H	4.361231	0.248352	-0.424753
H	4.816619	-0.923610	0.816231
H	2.489488	-3.653211	-0.319054
H	3.755155	-3.243843	0.844921
H	4.157372	-3.474789	-0.855512
H	3.469322	-1.759255	-2.591847
H	1.790243	-1.961463	-2.082819
H	2.516080	-0.356476	-2.131894
H	2.616676	1.227266	0.967855
H	1.770491	0.968109	-0.567324
H	-1.232455	-2.116058	-0.902465
H	-1.750086	-2.826553	0.625039
H	-2.004774	3.451876	0.752062
H	-2.203974	2.955581	-0.933007
H	-3.515606	-1.137186	-1.233983
H	-3.606980	-2.880518	-1.002044
H	-4.030529	-1.800979	0.325978
H	-4.455713	3.055482	1.148248
H	-4.175025	4.223700	-0.139989
H	-4.641520	2.573152	-0.546900

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	1.808474
S1	C7	1.843751
S2	C11	1.812970
S2	P4	2.091136
S3	P4	1.926870
P4	O6	1.601876
P4	O5	1.592779
O5	C12	1.439408
O6	C13	1.440394
C7	C9	1.525378
C7	C10	1.521864
C7	C8	1.522160
C8	H16	1.093323
C8	H17	1.091262
C8	H18	1.090970
C9	H20	1.091026
C9	H19	1.091464
C9	H21	1.092004
C10	H22	1.092982
C10	H23	1.089907
C10	H24	1.090272
C11	H25	1.090648
C11	H26	1.089723
C12	C14	1.507540
C12	H28	1.089143
C12	H27	1.091485
C13	C15	1.506240
C13	H30	1.092770
C13	H29	1.092290
C14	H33	1.090107
C14	H31	1.090701
C14	H32	1.090896
C15	H34	1.090180
C15	H35	1.090145
C15	H36	1.089961

Solvation input


CPCM Dielectric	-0.01633875Eh
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	-2042.19978050	Eh
Nuclear Repulsion	1711.11711543	Eh
Electronic Energy	-3753.31689593	Eh
One Electron Energy	-6217.94140714	Eh
Two Electron Energy	2464.62451121	Eh
Potential Energy	-4079.17254249	Eh
Kinetic Energy	2036.97276200	Eh
Virial Ratio	2.00256607
Dispersion correction	-0.017243790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.40428	-5.91299	0.49130
y	-8.37350	8.44272	0.06922
z	-7.52747	7.21211	-0.31536
μ [Debye]			1.49430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1997805	Eh
Final Single Point Energy	-2042.21702429
CPCM Dielectric	-0.01633875	Eh
Nuclear Repulsion	1711.11711543	Eh
Dispersion correction	-0.017243790	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License