Terbufos_CONF642_octanol

Title:	Terbufos_CONF642_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391213
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_CONF642_octanol
S	1.997325	-1.538206	0.039322
S	-0.084205	-0.746307	-2.020483
S	-3.134175	0.266589	-1.373696
P	-1.317944	0.336749	-0.741944
O	-1.054458	-0.186481	0.747079
O	-0.612511	1.767593	-0.684253
C	3.079775	-0.470850	1.087754
C	2.298134	0.707204	1.652766
C	3.521861	-1.394947	2.219301
C	4.291890	0.006605	0.298943
C	1.593030	-0.460057	-1.356071
C	-1.507944	-1.489856	1.163248
C	-1.317410	2.967406	-0.301355
C	-2.715632	-1.371455	2.057720
C	-1.594647	3.036541	1.179974
H	2.950354	1.309571	2.290412
H	1.917243	1.367733	0.872782
H	1.453689	0.375002	2.256305
H	4.097086	-2.245776	1.850111
H	2.671985	-1.778302	2.787186
H	4.158662	-0.841931	2.913271
H	4.013467	0.664777	-0.525846
H	4.960419	0.574187	0.951793
H	4.857702	-0.830199	-0.112353
H	1.716593	0.591635	-1.104074
H	2.244625	-0.667471	-2.205624
H	-1.726108	-2.117693	0.295367
H	-0.666694	-1.944513	1.684678
H	-0.661406	3.779100	-0.612045
H	-2.240363	3.041565	-0.880537
H	-3.568770	-0.950116	1.526151
H	-2.997226	-2.363974	2.412612
H	-2.507092	-0.753075	2.931381
H	-1.999431	4.022302	1.413530
H	-2.329636	2.297682	1.499896
H	-0.684508	2.902259	1.765681

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	C11	1.809138
S1	C7	1.846661
S2	C11	1.826609
S2	P4	2.080813
S3	P4	1.924247
P4	O6	1.596333
P4	O5	1.600120
O5	C12	1.441400
O6	C13	1.443276
C7	C9	1.526366
C7	C8	1.522502
C7	C10	1.522961
C8	H16	1.093083
C8	H18	1.089819
C8	H17	1.090757
C9	H19	1.091373
C9	H21	1.092216
C9	H20	1.091670
C10	H23	1.093295
C10	H22	1.091323
C10	H24	1.090664
C11	H25	1.088497
C11	H26	1.090567
C12	H27	1.093157
C12	H28	1.089176
C12	C14	1.507518
C13	C15	1.508634
C13	H29	1.088906
C13	H30	1.092151
C14	H31	1.089925
C14	H33	1.090489
C14	H32	1.091026
C15	H34	1.090928
C15	H36	1.090613
C15	H35	1.090170

Solvation input


CPCM Dielectric	-0.01738930Eh
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	-2042.19877233	Eh
Nuclear Repulsion	1732.46785062	Eh
Electronic Energy	-3774.66662295	Eh
One Electron Energy	-6260.03727098	Eh
Two Electron Energy	2485.37064803	Eh
Potential Energy	-4079.13733443	Eh
Kinetic Energy	2036.93856210	Eh
Virial Ratio	2.00258241
Dispersion correction	-0.019367344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.81436	-14.00403	1.81033
y	6.08253	-5.08746	0.99506
z	22.14099	-20.58950	1.55149
μ [Debye]			6.56679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19877233	Eh
Final Single Point Energy	-2042.21813968
CPCM Dielectric	-0.0173893	Eh
Nuclear Repulsion	1732.46785062	Eh
Dispersion correction	-0.019367344	Eh

Report data

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