Terbufos_CONF240_octanol

Title:	Terbufos_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391457
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_CONF240_octanol
S	2.115349	0.072890	-0.941844
S	0.074865	-1.674171	0.596735
S	-1.602107	-0.065726	-1.903644
P	-1.302219	-0.230803	-0.004277
O	-2.484188	-0.789554	0.915033
O	-0.899528	1.131927	0.735188
C	3.523167	0.054801	0.250517
C	4.107332	1.460484	0.135360
C	3.052844	-0.198841	1.674745
C	4.559618	-0.978158	-0.170032
C	1.312905	-1.520766	-0.735778
C	-3.737632	-0.097195	1.082357
C	-0.584877	2.364456	0.064860
C	-4.792195	-0.638382	0.149056
C	-1.796216	3.258848	-0.020468
H	4.432442	1.686310	-0.882105
H	3.388886	2.223073	0.440877
H	4.980126	1.547501	0.785738
H	2.274136	0.502208	1.975580
H	3.895900	-0.082297	2.360950
H	2.666542	-1.209421	1.808040
H	4.163735	-1.994831	-0.148530
H	4.935669	-0.783451	-1.174714
H	5.409038	-0.952702	0.517483
H	0.824991	-1.754890	-1.681612
H	2.036643	-2.313768	-0.544322
H	-4.018328	-0.260607	2.122759
H	-3.609304	0.979164	0.945965
H	0.205538	2.824768	0.657592
H	-0.179129	2.162488	-0.926581
H	-4.563185	-0.415824	-0.892388
H	-4.906576	-1.717194	0.259167
H	-5.750308	-0.175943	0.389996
H	-2.577907	2.814400	-0.637700
H	-2.209093	3.477931	0.964836
H	-1.510717	4.206545	-0.479637

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	1.844994
S1	C11	1.796140
S2	P4	2.083480
S2	C11	1.825340
S3	P4	1.929968
P4	O5	1.598244
P4	O6	1.601874
O5	C12	1.441694
O6	C13	1.437871
C7	C9	1.521172
C7	C8	1.526583
C7	C10	1.522530
C8	H17	1.091351
C8	H16	1.091755
C8	H18	1.091940
C9	H20	1.093254
C9	H19	1.090118
C9	H21	1.090077
C10	H22	1.091242
C10	H24	1.093087
C10	H23	1.090280
C11	H26	1.090552
C11	H25	1.089714
C12	H27	1.089922
C12	C14	1.508654
C12	H28	1.092529
C13	H29	1.089942
C13	H30	1.090127
C13	C15	1.508164
C14	H33	1.090817
C14	H31	1.089304
C14	H32	1.090432
C15	H36	1.091089
C15	H34	1.090665
C15	H35	1.090545

Solvation input


CPCM Dielectric	-0.01732710Eh
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	-2042.19762406	Eh
Nuclear Repulsion	1724.07985899	Eh
Electronic Energy	-3766.27748305	Eh
One Electron Energy	-6243.77289861	Eh
Two Electron Energy	2477.49541556	Eh
Potential Energy	-4079.16075221	Eh
Kinetic Energy	2036.96312815	Eh
Virial Ratio	2.00256975
Dispersion correction	-0.018216436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.23418	-9.57809	0.65609
y	10.34211	-9.58842	0.75369
z	6.28949	-5.12007	1.16943
μ [Debye]			3.90980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19762406	Eh
Final Single Point Energy	-2042.2158405
CPCM Dielectric	-0.0173271	Eh
Nuclear Repulsion	1724.07985899	Eh
Dispersion correction	-0.018216436	Eh

Report data

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