Terbufos_CONF416_octanol

Title:	Terbufos_CONF416_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391336
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_CONF416_octanol
S	1.559972	-1.547423	-0.306443
S	-0.240643	-0.426707	1.768503
S	-0.183818	2.088250	-0.550955
P	-1.269685	0.854780	0.453649
O	-2.269139	-0.058889	-0.399218
O	-2.296840	1.467121	1.511909
C	3.270000	-1.260005	-0.933061
C	4.293662	-1.685873	0.109806
C	3.364908	-2.156542	-2.164230
C	3.469686	0.195019	-1.332671
C	1.438271	-0.408504	1.091432
C	-1.836128	-0.872326	-1.506397
C	-2.923565	2.751578	1.310732
C	-1.999044	-2.332217	-1.166477
C	-3.930242	2.751111	0.187250
H	5.304468	-1.567620	-0.288862
H	4.232829	-1.080477	1.015398
H	4.166048	-2.730963	0.392833
H	2.650048	-1.862871	-2.934549
H	3.191018	-3.206017	-1.919889
H	4.365392	-2.080287	-2.595064
H	3.447365	0.869470	-0.475991
H	4.447574	0.313938	-1.806015
H	2.711201	0.524594	-2.042526
H	2.075157	-0.718440	1.920704
H	1.698345	0.612856	0.814992
H	-2.462629	-0.593724	-2.353937
H	-0.801841	-0.644049	-1.771390
H	-3.404781	2.971649	2.262178
H	-2.151409	3.505329	1.143890
H	-3.036513	-2.576149	-0.935746
H	-1.695498	-2.936773	-2.021923
H	-1.378659	-2.620340	-0.318184
H	-4.433767	3.718596	0.170325
H	-3.461808	2.611591	-0.787296
H	-4.690348	1.982186	0.325055

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	1.843761
S1	C11	1.807208
S2	P4	2.104751
S2	C11	1.810389
S3	P4	1.926080
P4	O6	1.596848
P4	O5	1.600338
O5	C12	1.440494
O6	C13	1.443290
C7	C10	1.522057
C7	C9	1.525963
C7	C8	1.522110
C8	H16	1.093000
C8	H18	1.090231
C8	H17	1.091010
C9	H21	1.091971
C9	H19	1.091173
C9	H20	1.091484
C10	H23	1.092914
C10	H22	1.090543
C10	H24	1.089868
C11	H26	1.089603
C11	H25	1.090585
C12	C14	1.507770
C12	H27	1.090159
C12	H28	1.091825
C13	H30	1.091880
C13	H29	1.088692
C13	C15	1.508513
C14	H33	1.089722
C14	H31	1.090450
C14	H32	1.090603
C15	H35	1.090246
C15	H34	1.090803
C15	H36	1.089953

Solvation input


CPCM Dielectric	-0.01541976Eh
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	-2042.19670289	Eh
Nuclear Repulsion	1713.41355285	Eh
Electronic Energy	-3755.61025575	Eh
One Electron Energy	-6222.43869360	Eh
Two Electron Energy	2466.82843786	Eh
Potential Energy	-4079.16275199	Eh
Kinetic Energy	2036.96604910	Eh
Virial Ratio	2.00256786
Dispersion correction	-0.017977191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.35405	-10.81964	0.53441
y	-6.61972	6.44592	-0.17381
z	-11.59798	11.28012	-0.31787
μ [Debye]			1.64108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19670289	Eh
Final Single Point Energy	-2042.21468008
CPCM Dielectric	-0.01541976	Eh
Nuclear Repulsion	1713.41355285	Eh
Dispersion correction	-0.017977191	Eh

Report data

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