Terbufos_CONF14_octanol

Title:	Terbufos_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391526
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_CONF14_octanol
S	1.686521	-1.315930	-0.782223
S	0.705260	1.492909	0.103991
S	-1.788458	0.096632	-1.753475
P	-1.197032	0.667004	-0.008083
O	-1.151046	-0.445811	1.137082
O	-2.070681	1.811654	0.699083
C	3.092084	-1.518909	0.392996
C	4.406598	-1.164014	-0.287466
C	2.895594	-0.691006	1.654478
C	3.060961	-3.005584	0.737611
C	1.602219	0.446002	-1.101923
C	-2.278933	-1.324152	1.349367
C	-2.880303	2.751293	-0.031147
C	-1.928227	-2.733436	0.947981
C	-2.065916	3.811760	-0.729281
H	5.238759	-1.323160	0.403130
H	4.579774	-1.780004	-1.170288
H	4.441872	-0.116904	-0.593002
H	2.971214	0.379184	1.462425
H	3.674248	-0.944782	2.378544
H	1.927466	-0.881654	2.118133
H	3.888140	-3.241033	1.410497
H	2.134388	-3.284363	1.242433
H	3.168693	-3.634630	-0.148008
H	2.594830	0.891686	-1.176240
H	1.121653	0.568069	-2.072243
H	-2.512644	-1.263364	2.412478
H	-3.156859	-0.974054	0.800969
H	-3.509699	2.211967	-0.741974
H	-3.532254	3.195644	0.719949
H	-1.050196	-3.095278	1.483858
H	-2.762334	-3.393379	1.190260
H	-1.739584	-2.809867	-0.122538
H	-1.456953	3.397059	-1.532943
H	-2.745725	4.540009	-1.174002
H	-1.414427	4.343562	-0.035704

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	1.843352
S1	C11	1.792685
S2	C11	1.831605
S2	P4	2.076871
S3	P4	1.929120
P4	O6	1.604235
P4	O5	1.597459
O5	C12	1.445226
O6	C13	1.439321
C7	C8	1.522145
C7	C10	1.526411
C7	C9	1.521634
C8	H18	1.091346
C8	H16	1.093043
C8	H17	1.090325
C9	H19	1.089913
C9	H20	1.093150
C9	H21	1.090227
C10	H22	1.091988
C10	H23	1.091376
C10	H24	1.091616
C11	H25	1.090612
C11	H26	1.089663
C12	H27	1.090193
C12	H28	1.092732
C12	C14	1.506714
C13	H30	1.089327
C13	C15	1.508379
C13	H29	1.091919
C14	H33	1.089697
C14	H31	1.090428
C14	H32	1.090852
C15	H36	1.090092
C15	H34	1.090269
C15	H35	1.090992

Solvation input


CPCM Dielectric	-0.01717454Eh
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	-2042.19828423	Eh
Nuclear Repulsion	1729.59498320	Eh
Electronic Energy	-3771.79326743	Eh
One Electron Energy	-6255.12645065	Eh
Two Electron Energy	2483.33318323	Eh
Potential Energy	-4079.16962050	Eh
Kinetic Energy	2036.97133628	Eh
Virial Ratio	2.00256604
Dispersion correction	-0.018040563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.24799	-10.83286	0.41513
y	-7.53732	7.89784	0.36052
z	6.97224	-6.03285	0.93939
μ [Debye]			2.76666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19828423	Eh
Final Single Point Energy	-2042.21632479
CPCM Dielectric	-0.01717454	Eh
Nuclear Repulsion	1729.5949832	Eh
Dispersion correction	-0.018040563	Eh

Report data

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