Terbufos_CONF457_water

Title:	Terbufos_CONF457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390943
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_CONF457_water
S	3.177739	-0.032265	-0.150463
S	0.555849	1.397498	0.597452
S	-1.448890	0.374607	-1.986741
P	-1.251194	0.616477	-0.081498
O	-1.427493	-0.686248	0.823743
O	-2.310800	1.596061	0.612337
C	2.594718	-1.772170	0.062594
C	1.900466	-1.944483	1.407082
C	1.692036	-2.201755	-1.082523
C	3.884388	-2.588452	0.041455
C	1.763178	0.918671	-0.702948
C	-2.509261	-1.623006	0.603517
C	-2.600749	2.908261	0.089693
C	-1.984443	-2.886470	-0.027901
C	-4.043301	3.230146	0.379835
H	2.561567	-1.673433	2.230692
H	1.001586	-1.337647	1.485293
H	1.609994	-2.989842	1.540717
H	1.460571	-3.264208	-0.979971
H	2.171273	-2.055570	-2.051243
H	0.741248	-1.669505	-1.091982
H	4.579611	-2.273992	0.822224
H	3.647872	-3.639578	0.218448
H	4.394156	-2.515733	-0.919899
H	2.174077	1.850897	-1.089041
H	1.229407	0.445838	-1.527516
H	-2.933315	-1.818230	1.588176
H	-3.292298	-1.173049	-0.010691
H	-1.930802	3.622548	0.570677
H	-2.408747	2.934235	-0.985098
H	-2.795071	-3.612861	-0.098505
H	-1.606833	-2.702987	-1.034174
H	-1.187628	-3.330197	0.571180
H	-4.254384	3.205609	1.449166
H	-4.264014	4.234970	0.019601
H	-4.715030	2.536620	-0.126157

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	1.847316
S1	C11	1.791787
S2	C11	1.837922
S2	P4	2.082396
S3	P4	1.930683
P4	O6	1.601174
P4	O5	1.596131
O5	C12	1.447839
O6	C13	1.441907
C7	C8	1.522933
C7	C10	1.526438
C7	C9	1.520089
C8	H16	1.090347
C8	H17	1.087360
C8	H18	1.093164
C9	H20	1.090622
C9	H19	1.092199
C9	H21	1.089668
C10	H23	1.091848
C10	H22	1.091705
C10	H24	1.090575
C11	H25	1.089473
C11	H26	1.090135
C12	H28	1.092181
C12	H27	1.089719
C12	C14	1.506806
C13	C15	1.506237
C13	H30	1.092115
C13	H29	1.091046
C14	H32	1.090340
C14	H31	1.090755
C14	H33	1.091195
C15	H34	1.090242
C15	H35	1.090025
C15	H36	1.090058

Solvation input


CPCM Dielectric	-0.01692930Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18589439	Eh
Nuclear Repulsion	1716.55166734	Eh
Electronic Energy	-3758.73756173	Eh
One Electron Energy	-6228.35988330	Eh
Two Electron Energy	2469.62232157	Eh
Potential Energy	-4079.14860201	Eh
Kinetic Energy	2036.96270762	Eh
Virial Ratio	2.00256420
Dispersion correction	-0.019227387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23259	0.33802	-0.89457
y	-15.03541	14.58394	-0.45146
z	1.92423	-1.60761	0.31663
μ [Debye]			2.67110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18589439	Eh
Final Single Point Energy	-2042.20512177
CPCM Dielectric	-0.0169293	Eh
Nuclear Repulsion	1716.55166734	Eh
Dispersion correction	-0.019227387	Eh

Report data

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