Terbufos_CONF312_octanol

Title:	Terbufos_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391398
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_CONF312_octanol
S	2.982004	-0.006289	0.799946
S	0.059597	0.810700	1.033379
S	-0.765524	0.953145	-2.287907
P	-1.356966	0.569413	-0.497050
O	-1.936175	-0.910815	-0.362825
O	-2.594689	1.425610	0.052722
C	2.935556	-1.554709	-0.200573
C	3.251437	-1.255819	-1.658998
C	4.040122	-2.411611	0.411308
C	1.593442	-2.259583	-0.073962
C	1.655405	1.003286	0.142777
C	-2.512196	-1.419528	0.859499
C	-2.531270	2.862211	0.124520
C	-2.427765	-2.922828	0.835443
C	-3.935839	3.400397	0.203036
H	4.209565	-0.746704	-1.766458
H	3.300688	-2.188717	-2.226264
H	2.483884	-0.639304	-2.129984
H	3.841269	-2.644319	1.458667
H	5.015855	-1.926249	0.348725
H	4.108814	-3.356953	-0.130578
H	1.640111	-3.226154	-0.582258
H	1.326724	-2.439491	0.967470
H	0.788778	-1.693501	-0.541485
H	1.953600	2.043094	0.264530
H	1.496207	0.835719	-0.922363
H	-1.975984	-1.027166	1.727795
H	-3.548409	-1.084321	0.922457
H	-1.952111	3.146885	1.005317
H	-2.018235	3.253775	-0.757539
H	-2.888440	-3.318197	1.741236
H	-2.958776	-3.343232	-0.018921
H	-1.392870	-3.265575	0.808576
H	-3.895659	4.486923	0.284008
H	-4.510850	3.152572	-0.689326
H	-4.464629	3.020876	1.077773

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	1.844126
S1	C11	1.791920
S2	C11	1.837625
S2	P4	2.099305
S3	P4	1.924636
P4	O5	1.595172
P4	O6	1.602274
O5	C12	1.443837
O6	C13	1.439791
C7	C8	1.521880
C7	C10	1.521232
C7	C9	1.526023
C8	H16	1.090300
C8	H18	1.091355
C8	H17	1.092939
C9	H20	1.091580
C9	H19	1.091172
C9	H21	1.091802
C10	H24	1.089271
C10	H22	1.093070
C10	H23	1.089994
C11	H25	1.088552
C11	H26	1.089929
C12	C14	1.505861
C12	H27	1.093348
C12	H28	1.090901
C13	C15	1.506195
C13	H30	1.092957
C13	H29	1.091910
C14	H31	1.090412
C14	H33	1.090507
C14	H32	1.090252
C15	H34	1.090280
C15	H36	1.090330
C15	H35	1.090121

Solvation input


CPCM Dielectric	-0.01667587Eh
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	-2042.19961494	Eh
Nuclear Repulsion	1695.42106008	Eh
Electronic Energy	-3737.62067502	Eh
One Electron Energy	-6185.87077058	Eh
Two Electron Energy	2448.25009556	Eh
Potential Energy	-4079.14649417	Eh
Kinetic Energy	2036.94687923	Eh
Virial Ratio	2.00257873
Dispersion correction	-0.017854890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65350	-3.12721	-0.47371
y	-11.90228	11.70337	-0.19890
z	2.95572	-1.81478	1.14095
μ [Debye]			3.18052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19961494	Eh
Final Single Point Energy	-2042.21746983
CPCM Dielectric	-0.01667587	Eh
Nuclear Repulsion	1695.42106008	Eh
Dispersion correction	-0.017854890	Eh

Report data

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