Terbufos_CONF35_octanol

Title:	Terbufos_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391371
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_CONF35_octanol
S	2.225107	0.040362	-1.098604
S	0.090316	-1.633575	0.415238
S	-1.615796	0.255755	-1.851513
P	-1.202150	-0.049296	0.006792
O	-2.422877	-0.439782	0.968943
O	-0.575568	1.175753	0.814664
C	3.458102	-0.018315	0.275160
C	4.078173	-1.400613	0.407174
C	4.519536	0.993853	-0.148363
C	2.828514	0.422275	1.591150
C	1.270349	-1.471037	-0.970340
C	-3.372282	-1.460031	0.595391
C	-0.795508	2.549326	0.439159
C	-4.676746	-0.840281	0.163016
C	-2.188323	3.022596	0.773534
H	4.888849	-1.365425	1.138948
H	3.364407	-2.144201	0.764639
H	4.496956	-1.751577	-0.536941
H	4.096413	1.989464	-0.298028
H	5.022010	0.696192	-1.069547
H	5.276504	1.076676	0.634701
H	2.410967	1.426790	1.516613
H	2.035656	-0.251055	1.912874
H	3.590038	0.436144	2.375573
H	0.709230	-1.549603	-1.901988
H	1.906228	-2.353915	-0.905487
H	-2.964907	-2.098402	-0.192694
H	-3.506167	-2.081385	1.480830
H	-0.049237	3.110457	0.999660
H	-0.579413	2.673511	-0.623620
H	-4.556077	-0.242732	-0.740134
H	-5.395446	-1.632470	-0.051014
H	-5.099644	-0.210165	0.946201
H	-2.419289	2.878391	1.829219
H	-2.262325	4.089444	0.558487
H	-2.947576	2.515191	0.177169

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	1.846875
S1	C11	1.792301
S2	C11	1.827217
S2	P4	2.085003
S3	P4	1.928071
P4	O5	1.602619
P4	O6	1.595621
O5	C12	1.442851
O6	C13	1.440861
C7	C9	1.526597
C7	C10	1.523919
C7	C8	1.520744
C8	H17	1.090947
C8	H16	1.092670
C8	H18	1.090829
C9	H21	1.092268
C9	H20	1.090716
C9	H19	1.092096
C10	H24	1.093357
C10	H22	1.090391
C10	H23	1.088808
C11	H26	1.089964
C11	H25	1.090411
C12	C14	1.507536
C12	H28	1.089958
C12	H27	1.092955
C13	C15	1.508551
C13	H30	1.091613
C13	H29	1.089013
C14	H33	1.090535
C14	H31	1.089636
C14	H32	1.090826
C15	H34	1.090234
C15	H35	1.090819
C15	H36	1.090677

Solvation input


CPCM Dielectric	-0.01615303Eh
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	-2042.19872514	Eh
Nuclear Repulsion	1730.07811517	Eh
Electronic Energy	-3772.27684032	Eh
One Electron Energy	-6255.94033439	Eh
Two Electron Energy	2483.66349408	Eh
Potential Energy	-4079.16513807	Eh
Kinetic Energy	2036.96641292	Eh
Virial Ratio	2.00256868
Dispersion correction	-0.018249795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.08752	-7.68659	0.40093
y	5.35889	-5.68353	-0.32464
z	8.06203	-7.04382	1.01820
μ [Debye]			2.90130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19872514	Eh
Final Single Point Energy	-2042.21697494
CPCM Dielectric	-0.01615303	Eh
Nuclear Repulsion	1730.07811517	Eh
Dispersion correction	-0.018249795	Eh

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