Terbufos_CONF256_octanol

Title:	Terbufos_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391446
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_CONF256_octanol
S	2.100459	0.205942	-0.936613
S	0.108952	-1.761570	0.405079
S	-1.588171	0.096800	-1.904531
P	-1.297603	-0.286314	-0.035852
O	-2.481848	-0.972648	0.792557
O	-0.923126	0.982665	0.867380
C	3.502811	0.122720	0.259655
C	4.575618	-0.833123	-0.243693
C	4.043161	1.550764	0.278509
C	3.031651	-0.275901	1.649994
C	1.349036	-1.426351	-0.894559
C	-3.735656	-0.306706	1.052569
C	-0.618643	2.292267	0.354310
C	-4.788727	-0.702756	0.047117
C	-1.843607	3.173200	0.343476
H	5.420985	-0.836570	0.448531
H	4.216370	-1.861085	-0.311955
H	4.947940	-0.538223	-1.224650
H	4.911197	1.603629	0.938693
H	3.301013	2.260108	0.648897
H	4.364287	1.879393	-0.711900
H	3.866319	-0.204157	2.352105
H	2.232159	0.373031	2.008340
H	2.670542	-1.303734	1.682106
H	0.871127	-1.575020	-1.862437
H	2.097196	-2.211113	-0.781949
H	-4.021847	-0.617994	2.056905
H	-3.603222	0.777309	1.074005
H	0.146460	2.692357	1.019122
H	-0.182914	2.215645	-0.641669
H	-5.742713	-0.267485	0.345918
H	-4.552119	-0.340520	-0.952064
H	-4.915098	-1.784953	0.006942
H	-2.605475	2.792537	-0.337471
H	-2.279115	3.273965	1.338178
H	-1.562574	4.170680	0.001684

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	1.845149
S1	C11	1.797439
S2	P4	2.085473
S2	C11	1.827358
S3	P4	1.929551
P4	O5	1.599923
P4	O6	1.601989
O5	C12	1.443302
O6	C13	1.439100
C7	C10	1.521162
C7	C9	1.526972
C7	C8	1.522468
C8	H17	1.091066
C8	H16	1.092626
C8	H18	1.089893
C9	H20	1.091394
C9	H21	1.091801
C9	H19	1.091844
C10	H22	1.093059
C10	H23	1.090281
C10	H24	1.089895
C11	H26	1.090081
C11	H25	1.089627
C12	H27	1.089723
C12	C14	1.508890
C12	H28	1.092285
C13	H29	1.089692
C13	H30	1.089819
C13	C15	1.508873
C14	H31	1.090336
C14	H32	1.088835
C14	H33	1.090291
C15	H36	1.091223
C15	H34	1.090429
C15	H35	1.090529

Solvation input


CPCM Dielectric	-0.01736767Eh
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	-2042.19745312	Eh
Nuclear Repulsion	1725.28881753	Eh
Electronic Energy	-3767.48627065	Eh
One Electron Energy	-6246.18701742	Eh
Two Electron Energy	2478.70074677	Eh
Potential Energy	-4079.14887046	Eh
Kinetic Energy	2036.95141735	Eh
Virial Ratio	2.00257543
Dispersion correction	-0.018314124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.00423	-9.35028	0.65395
y	10.25929	-9.58224	0.67706
z	7.52026	-6.24686	1.27340
μ [Debye]			4.02504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19745312	Eh
Final Single Point Energy	-2042.21576724
CPCM Dielectric	-0.01736767	Eh
Nuclear Repulsion	1725.28881753	Eh
Dispersion correction	-0.018314124	Eh

Report data

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