Terbufos_CONF375_octanol

Title:	Terbufos_CONF375_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391357
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_CONF375_octanol
S	1.848303	-1.065222	-0.910546
S	0.709731	1.365550	0.644358
S	-1.266836	1.577245	-2.139489
P	-1.135210	1.063014	-0.290108
O	-1.539707	-0.475294	-0.111369
O	-1.989334	1.894726	0.779082
C	3.148549	-1.674180	0.248563
C	3.066647	-3.192521	0.120482
C	4.520304	-1.185815	-0.194996
C	2.861951	-1.250128	1.680746
C	1.820863	0.711837	-0.652138
C	-1.588844	-1.123858	1.173395
C	-3.288235	2.444305	0.482641
C	-1.447358	-2.609136	0.963984
C	-4.355885	1.387312	0.338027
H	2.096801	-3.575547	0.442574
H	3.239838	-3.524703	-0.904969
H	3.831542	-3.654340	0.748341
H	4.600957	-0.097883	-0.166258
H	4.754000	-1.515093	-1.207744
H	5.290247	-1.580177	0.473163
H	3.588054	-1.716465	2.351714
H	2.949470	-0.171550	1.817083
H	1.865252	-1.553226	2.002790
H	2.810241	1.090035	-0.393406
H	1.544632	1.179726	-1.597668
H	-0.786795	-0.753402	1.817131
H	-2.541538	-0.885506	1.650582
H	-3.506462	3.101778	1.322873
H	-3.221049	3.060215	-0.416593
H	-0.489743	-2.854924	0.504555
H	-1.498736	-3.111976	1.930371
H	-2.247242	-3.007528	0.338999
H	-4.209904	0.772492	-0.550535
H	-4.399717	0.737408	1.212362
H	-5.325539	1.877326	0.240923

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	1.795958
S1	C7	1.845265
S2	C11	1.828348
S2	P4	2.090111
S3	P4	1.924050
P4	O6	1.601387
P4	O5	1.600611
O5	C12	1.440024
O6	C13	1.441200
C7	C8	1.525933
C7	C9	1.522155
C7	C10	1.520890
C8	H16	1.091354
C8	H17	1.091737
C8	H18	1.092038
C9	H20	1.090274
C9	H19	1.091296
C9	H21	1.093055
C10	H23	1.090678
C10	H22	1.093112
C10	H24	1.090408
C11	H26	1.090528
C11	H25	1.090342
C12	H28	1.091854
C12	H27	1.093122
C12	C14	1.506626
C13	C15	1.509312
C13	H29	1.088983
C13	H30	1.092008
C14	H31	1.090190
C14	H33	1.090476
C14	H32	1.090592
C15	H34	1.090347
C15	H36	1.090767
C15	H35	1.090302

Solvation input


CPCM Dielectric	-0.02004433Eh
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	-2042.19963184	Eh
Nuclear Repulsion	1719.10013008	Eh
Electronic Energy	-3761.29976192	Eh
One Electron Energy	-6233.57564702	Eh
Two Electron Energy	2472.27588510	Eh
Potential Energy	-4079.15185671	Eh
Kinetic Energy	2036.95222487	Eh
Virial Ratio	2.00257611
Dispersion correction	-0.018708940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.77201	-7.41149	0.36052
y	-17.56635	16.85377	-0.71259
z	12.13050	-9.94965	2.18084
μ [Debye]			5.90323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19963184	Eh
Final Single Point Energy	-2042.21834078
CPCM Dielectric	-0.02004433	Eh
Nuclear Repulsion	1719.10013008	Eh
Dispersion correction	-0.018708940	Eh

Report data

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