Terbufos_CONF96_octanol

Title:	Terbufos_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391185
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_CONF96_octanol
S	2.154444	-0.244652	-0.964910
S	0.030439	-0.786975	1.216237
S	-1.477883	-0.156927	-1.781958
P	-1.578701	-0.004634	0.138156
O	-2.770586	-0.773560	0.875380
O	-1.804794	1.477370	0.708798
C	3.695442	-0.193826	0.048516
C	4.498260	0.953509	-0.558638
C	3.394588	0.098054	1.511349
C	4.460791	-1.502105	-0.094012
C	1.117183	-1.431149	-0.109162
C	-4.143476	-0.510339	0.502755
C	-1.317179	2.667621	0.067782
C	-4.755116	-1.748109	-0.100442
C	0.143104	2.921242	0.350272
H	5.460080	1.036101	-0.048154
H	4.703185	0.793611	-1.618948
H	3.983320	1.909593	-0.451571
H	4.332633	0.232802	2.056282
H	2.861731	-0.721040	1.996481
H	2.803966	1.006298	1.631955
H	3.898134	-2.352443	0.295065
H	4.708058	-1.709838	-1.135267
H	5.395738	-1.451787	0.470012
H	0.496291	-1.928320	-0.852073
H	1.717178	-2.203829	0.372011
H	-4.658865	-0.216137	1.417119
H	-4.207664	0.327817	-0.195036
H	-1.503563	2.606215	-1.006722
H	-1.935559	3.471400	0.466161
H	-4.711430	-2.593387	0.586729
H	-5.804632	-1.557362	-0.327780
H	-4.255388	-2.025592	-1.028581
H	0.417759	3.892158	-0.064870
H	0.345970	2.946818	1.421376
H	0.785976	2.169398	-0.109250

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	1.845072
S1	C11	1.793318
S2	P4	2.088935
S2	C11	1.831026
S3	P4	1.928781
P4	O6	1.604084
P4	O5	1.598542
O5	C12	1.446707
O6	C13	1.437139
C7	C9	1.521705
C7	C8	1.526280
C7	C10	1.522389
C8	H16	1.092022
C8	H17	1.091705
C8	H18	1.091203
C9	H19	1.093178
C9	H21	1.090086
C9	H20	1.090965
C10	H22	1.091347
C10	H23	1.090186
C10	H24	1.093060
C11	H25	1.088395
C11	H26	1.090209
C12	H27	1.090065
C12	C14	1.506660
C12	H28	1.092492
C13	C15	1.508824
C13	H29	1.092277
C13	H30	1.089569
C14	H33	1.090031
C14	H32	1.090665
C14	H31	1.090233
C15	H35	1.090446
C15	H34	1.091080
C15	H36	1.090740

Solvation input


CPCM Dielectric	-0.01699682Eh
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	-2042.19755318	Eh
Nuclear Repulsion	1706.09780040	Eh
Electronic Energy	-3748.29535359	Eh
One Electron Energy	-6207.87805849	Eh
Two Electron Energy	2459.58270491	Eh
Potential Energy	-4079.15568975	Eh
Kinetic Energy	2036.95813657	Eh
Virial Ratio	2.00257218
Dispersion correction	-0.017748732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.19158	-14.73236	0.45922
y	3.99349	-3.58839	0.40510
z	3.32630	-2.40109	0.92521
μ [Debye]			2.82013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19755318	Eh
Final Single Point Energy	-2042.21530191
CPCM Dielectric	-0.01699682	Eh
Nuclear Repulsion	1706.0978004	Eh
Dispersion correction	-0.017748732	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License