Terbufos_CONF50_octanol

Title:	Terbufos_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391297
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_CONF50_octanol
S	2.248981	0.233477	-0.940470
S	0.157086	-1.074268	0.908429
S	-1.478789	0.256337	-1.795576
P	-1.574411	-0.263503	0.059193
O	-2.624862	-1.409341	0.433065
O	-2.004892	0.883599	1.093700
C	3.785869	0.015075	0.057061
C	3.474123	-0.200405	1.530646
C	4.608889	-1.141061	-0.495698
C	4.537741	1.329066	-0.129991
C	1.273270	-1.216317	-0.534618
C	-3.928181	-1.489077	-0.179343
C	-1.693843	2.274275	0.890640
C	-4.859679	-0.373220	0.227322
C	-0.254943	2.608697	1.197325
H	4.406914	-0.218443	2.100037
H	2.850695	0.596517	1.936116
H	2.974416	-1.152473	1.715062
H	5.535245	-1.246157	0.074822
H	4.875305	-0.978247	-1.540354
H	4.081746	-2.094159	-0.427090
H	3.980968	2.175532	0.275002
H	5.494153	1.279339	0.394642
H	4.751670	1.533433	-1.180739
H	0.683739	-1.482026	-1.410253
H	1.914838	-2.069910	-0.315473
H	-3.812064	-1.524091	-1.264669
H	-4.319712	-2.452081	0.144694
H	-1.949143	2.556055	-0.133310
H	-2.367212	2.809513	1.559165
H	-4.556631	0.592541	-0.177009
H	-5.853159	-0.592149	-0.166341
H	-4.943376	-0.290455	1.310959
H	0.020810	2.318902	2.211657
H	0.437211	2.133997	0.500951
H	-0.122056	3.688258	1.110381

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	1.845208
S1	C11	1.794054
S2	P4	2.092038
S2	C11	1.829871
S3	P4	1.928612
P4	O5	1.598803
P4	O6	1.603547
O5	C12	1.442235
O6	C13	1.439432
C7	C10	1.525409
C7	C8	1.521535
C7	C9	1.523008
C8	H16	1.092992
C8	H17	1.090024
C8	H18	1.090940
C9	H21	1.091321
C9	H20	1.090317
C9	H19	1.093011
C10	H22	1.091110
C10	H24	1.091606
C10	H23	1.091987
C11	H25	1.088524
C11	H26	1.090071
C12	H28	1.088886
C12	H27	1.092081
C12	C14	1.509371
C13	H29	1.092269
C13	C15	1.508750
C13	H30	1.089418
C14	H33	1.090011
C14	H32	1.090827
C14	H31	1.089961
C15	H35	1.090575
C15	H36	1.091178
C15	H34	1.090362

Solvation input


CPCM Dielectric	-0.01668323Eh
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	-2042.19689228	Eh
Nuclear Repulsion	1706.72566090	Eh
Electronic Energy	-3748.92255318	Eh
One Electron Energy	-6209.13995864	Eh
Two Electron Energy	2460.21740546	Eh
Potential Energy	-4079.15817702	Eh
Kinetic Energy	2036.96128474	Eh
Virial Ratio	2.00257030
Dispersion correction	-0.017829530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23353	-13.85203	0.38150
y	6.00192	-6.05304	-0.05112
z	5.98568	-5.11335	0.87232
μ [Debye]			2.42352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19689228	Eh
Final Single Point Energy	-2042.21472181
CPCM Dielectric	-0.01668323	Eh
Nuclear Repulsion	1706.7256609	Eh
Dispersion correction	-0.017829530	Eh

Report data

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