Terbufos_CONF607_octanol

Title:	Terbufos_CONF607_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391234
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_CONF607_octanol
S	1.599700	-1.495340	0.313231
S	-0.187451	0.429512	1.715635
S	-0.086420	1.815750	-1.420827
P	-1.128945	0.880306	-0.101374
O	-1.739233	-0.461015	-0.720157
O	-2.360943	1.657764	0.567419
C	3.277676	-1.450915	-0.450357
C	3.311668	-0.438360	-1.585649
C	4.337663	-1.135477	0.595832
C	3.479760	-2.860141	-0.999423
C	1.502152	0.105141	1.146151
C	-2.617250	-1.339585	0.016526
C	-3.370905	2.267472	-0.270409
C	-1.983066	-2.694996	0.194959
C	-3.255063	3.768535	-0.211955
H	3.132044	0.579427	-1.237761
H	4.296082	-0.449011	-2.061005
H	2.567998	-0.668637	-2.348461
H	4.233685	-0.125945	0.996667
H	5.331817	-1.200237	0.146271
H	4.300875	-1.837801	1.429679
H	2.716980	-3.123464	-1.734670
H	4.450083	-2.922392	-1.496828
H	3.463748	-3.611366	-0.208146
H	2.104599	0.126276	2.054914
H	1.820760	0.922490	0.498877
H	-2.884534	-0.911478	0.985286
H	-3.534634	-1.411097	-0.568581
H	-3.288714	1.912772	-1.300501
H	-4.330790	1.926384	0.116662
H	-2.709015	-3.366470	0.655766
H	-1.686124	-3.130349	-0.759436
H	-1.108846	-2.649689	0.843287
H	-2.300681	4.109356	-0.612923
H	-4.050106	4.214717	-0.810765
H	-3.358283	4.138071	0.808618

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	1.844083
S1	C11	1.806879
S2	P4	2.095507
S2	C11	1.812260
S3	P4	1.924284
P4	O6	1.602980
P4	O5	1.598276
O5	C12	1.444126
O6	C13	1.446970
C7	C9	1.522362
C7	C10	1.525854
C7	C8	1.521615
C8	H17	1.093228
C8	H16	1.090496
C8	H18	1.089933
C9	H19	1.091162
C9	H21	1.090831
C9	H20	1.092996
C10	H24	1.091199
C10	H23	1.092160
C10	H22	1.091678
C11	H26	1.090199
C11	H25	1.090522
C12	C14	1.507039
C12	H28	1.090439
C12	H27	1.092343
C13	C15	1.506661
C13	H29	1.092546
C13	H30	1.089745
C14	H33	1.089331
C14	H31	1.090973
C14	H32	1.090219
C15	H36	1.090312
C15	H34	1.089853
C15	H35	1.090754

Solvation input


CPCM Dielectric	-0.01926205Eh
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	-2042.19857178	Eh
Nuclear Repulsion	1711.42520162	Eh
Electronic Energy	-3753.62377340	Eh
One Electron Energy	-6218.61060348	Eh
Two Electron Energy	2464.98683008	Eh
Potential Energy	-4079.14665898	Eh
Kinetic Energy	2036.94808721	Eh
Virial Ratio	2.00257762
Dispersion correction	-0.017895643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02732	-9.53114	-0.50383
y	-8.94673	8.37136	-0.57537
z	-3.62891	4.21713	0.58822
μ [Debye]			2.45240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19857178	Eh
Final Single Point Energy	-2042.21646742
CPCM Dielectric	-0.01926205	Eh
Nuclear Repulsion	1711.42520162	Eh
Dispersion correction	-0.017895643	Eh

Report data

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