Terbufos_CONF497_water

Title:	Terbufos_CONF497_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390930
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_CONF497_water
S	3.018359	-0.185932	1.004662
S	0.037615	0.021293	1.292136
S	-0.804787	0.738353	-1.931407
P	-1.410771	0.531144	-0.108797
O	-2.512412	-0.606231	0.140395
O	-2.128862	1.797019	0.547833
C	3.202709	-1.333420	-0.431908
C	1.944279	-2.156728	-0.662386
C	3.570020	-0.549692	-1.684249
C	4.359546	-2.239245	-0.020814
C	1.561117	0.780521	0.604522
C	-2.316184	-1.950126	-0.341354
C	-3.172277	2.517492	-0.147901
C	-3.621042	-2.692064	-0.215711
C	-3.203444	3.930470	0.371390
H	1.106520	-1.544498	-0.998846
H	2.138517	-2.895717	-1.443719
H	1.638443	-2.690195	0.237374
H	2.786233	0.150530	-1.977063
H	3.712707	-1.238739	-2.520201
H	4.494808	0.011215	-1.548290
H	5.271220	-1.671655	0.174968
H	4.121518	-2.821724	0.870332
H	4.576137	-2.940276	-0.829064
H	1.681306	1.767254	1.046766
H	1.445108	0.904062	-0.472775
H	-1.983630	-1.920660	-1.381304
H	-1.532148	-2.429235	0.250214
H	-2.975986	2.506189	-1.221989
H	-4.120456	2.008237	0.029761
H	-4.400806	-2.232337	-0.823024
H	-3.483035	-3.714661	-0.565896
H	-3.961838	-2.735866	0.818827
H	-3.997775	4.477078	-0.136719
H	-3.406858	3.964550	1.441557
H	-2.263790	4.447248	0.176126

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	1.847822
S1	C11	1.793794
S2	C11	1.835837
S2	P4	2.078553
S3	P4	1.931854
P4	O5	1.602913
P4	O6	1.596639
O5	C12	1.441056
O6	C13	1.446320
C7	C9	1.522335
C7	C10	1.525709
C7	C8	1.521382
C8	H17	1.092847
C8	H16	1.090812
C8	H18	1.089812
C9	H20	1.092685
C9	H19	1.091042
C9	H21	1.090107
C10	H23	1.090908
C10	H22	1.091622
C10	H24	1.091615
C11	H26	1.090545
C11	H25	1.087965
C12	C14	1.506291
C12	H27	1.092225
C12	H28	1.092799
C13	H29	1.091935
C13	H30	1.090847
C13	C15	1.505703
C14	H33	1.090105
C14	H31	1.090050
C14	H32	1.089670
C15	H36	1.090017
C15	H35	1.089861
C15	H34	1.089916

Solvation input


CPCM Dielectric	-0.01733601Eh
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	-2042.18826479	Eh
Nuclear Repulsion	1681.48635907	Eh
Electronic Energy	-3723.67462386	Eh
One Electron Energy	-6158.19668959	Eh
Two Electron Energy	2434.52206572	Eh
Potential Energy	-4079.15512873	Eh
Kinetic Energy	2036.96686394	Eh
Virial Ratio	2.00256332
Dispersion correction	-0.017029015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.02611	-3.61179	-0.58568
y	-8.59798	8.03999	-0.55798
z	-6.93012	6.47577	-0.45435
μ [Debye]			2.35827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18826479	Eh
Final Single Point Energy	-2042.20529381
CPCM Dielectric	-0.01733601	Eh
Nuclear Repulsion	1681.48635907	Eh
Dispersion correction	-0.017029015	Eh

Report data

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