Terbufos_CONF258_octanol

Title:	Terbufos_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391444
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_CONF258_octanol
S	2.255423	-0.122209	1.124865
S	-0.488232	-1.313072	1.136587
S	-0.933234	-0.527809	-2.139961
P	-1.268494	-0.016389	-0.315795
O	-2.788149	0.020923	0.184271
O	-0.768897	1.462333	-0.018433
C	3.461625	0.109646	-0.251299
C	4.196424	-1.188718	-0.554245
C	2.758239	0.644009	-1.489755
C	4.436739	1.151794	0.289865
C	1.223791	-1.497206	0.555612
C	-3.701855	-1.070735	-0.059844
C	-0.787031	2.088385	1.282966
C	-4.631536	-0.749009	-1.202290
C	-1.955337	3.032084	1.421275
H	4.958994	-1.013822	-1.317663
H	4.694885	-1.584177	0.331640
H	3.528459	-1.960613	-0.940173
H	3.488819	0.819364	-2.283929
H	2.251208	1.587242	-1.284669
H	2.017762	-0.053632	-1.881977
H	4.968241	0.791743	1.172174
H	5.181103	1.385263	-0.474287
H	3.932783	2.084034	0.552018
H	1.222671	-1.584323	-0.531860
H	1.565334	-2.447332	0.965578
H	-3.153916	-1.996573	-0.253742
H	-4.253180	-1.206525	0.870473
H	-0.795246	1.332746	2.071045
H	0.158248	2.623722	1.358527
H	-4.093438	-0.660823	-2.145998
H	-5.361348	-1.553267	-1.304736
H	-5.178974	0.177092	-1.023458
H	-1.959955	3.783804	0.631498
H	-2.911502	2.510027	1.412733
H	-1.871083	3.555200	2.374926

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	1.810782
S1	C7	1.844589
S2	P4	2.097525
S2	C11	1.817267
S3	P4	1.923936
P4	O5	1.600253
P4	O6	1.588912
O5	C12	1.444357
O6	C13	1.444268
C7	C10	1.526361
C7	C9	1.521206
C7	C8	1.522319
C8	H17	1.090708
C8	H16	1.093119
C8	H18	1.091302
C9	H21	1.090343
C9	H19	1.093256
C9	H20	1.090334
C10	H22	1.091146
C10	H24	1.091681
C10	H23	1.092023
C11	H26	1.089708
C11	H25	1.090956
C12	H27	1.093165
C12	H28	1.089903
C12	C14	1.507646
C13	H30	1.088966
C13	H29	1.091845
C13	C15	1.508190
C14	H31	1.089913
C14	H32	1.090849
C14	H33	1.090565
C15	H35	1.089435
C15	H36	1.090963
C15	H34	1.090345

Solvation input


CPCM Dielectric	-0.01643933Eh
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	-2042.19802232	Eh
Nuclear Repulsion	1719.31594174	Eh
Electronic Energy	-3761.51396406	Eh
One Electron Energy	-6234.11105469	Eh
Two Electron Energy	2472.59709062	Eh
Potential Energy	-4079.14951517	Eh
Kinetic Energy	2036.95149285	Eh
Virial Ratio	2.00257568
Dispersion correction	-0.018308729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.98880	-8.94408	0.04472
y	6.45730	-6.61815	-0.16085
z	-0.98781	1.96864	0.98083
μ [Debye]			2.52892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19802232	Eh
Final Single Point Energy	-2042.21633105
CPCM Dielectric	-0.01643933	Eh
Nuclear Repulsion	1719.31594174	Eh
Dispersion correction	-0.018308729	Eh

Report data

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