Terbufos_CONF83_water

Title:	Terbufos_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390830
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_CONF83_water
S	2.971983	0.044259	0.803867
S	0.001806	0.217111	1.105894
S	-1.057331	-0.054409	-2.120462
P	-1.485046	0.513123	-0.328521
O	-2.722381	-0.192578	0.402337
O	-1.871872	2.060721	-0.312911
C	3.148941	-1.402212	-0.331413
C	4.317298	-2.186940	0.255973
C	1.893844	-2.261605	-0.348150
C	3.490380	-0.922354	-1.734929
C	1.478075	0.855311	0.228624
C	-3.126264	-1.552920	0.138599
C	-2.239349	2.791652	0.877877
C	-2.263793	-2.561920	0.852844
C	-3.729197	3.013360	0.933681
H	4.095465	-2.550050	1.260122
H	4.523426	-3.054509	-0.373282
H	5.228893	-1.588787	0.300650
H	1.608913	-2.583178	0.653197
H	2.081936	-3.154739	-0.949188
H	1.045215	-1.743428	-0.796318
H	2.689668	-0.323110	-2.170957
H	4.404009	-0.328264	-1.744765
H	3.640273	-1.783135	-2.391272
H	1.575215	1.919917	0.432754
H	1.345008	0.727484	-0.846397
H	-4.155573	-1.607395	0.484983
H	-3.123803	-1.725497	-0.937972
H	-1.882111	2.276698	1.772011
H	-1.707115	3.739627	0.814375
H	-2.236108	-2.377916	1.925798
H	-2.684777	-3.555126	0.695283
H	-1.242282	-2.572938	0.474391
H	-3.960517	3.637108	1.797361
H	-4.089534	3.530500	0.044640
H	-4.277860	2.078825	1.041202

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	1.847283
S1	C11	1.794567
S2	C11	1.832013
S2	P4	2.087079
S3	P4	1.927715
P4	O6	1.595286
P4	O5	1.600989
O5	C12	1.443333
O6	C13	1.444741
C7	C10	1.522071
C7	C9	1.521218
C7	C8	1.525083
C8	H18	1.091233
C8	H16	1.090584
C8	H17	1.091387
C9	H19	1.089629
C9	H21	1.090657
C9	H20	1.092847
C10	H23	1.089843
C10	H22	1.091033
C10	H24	1.092794
C11	H25	1.088343
C11	H26	1.090741
C12	H28	1.090318
C12	C14	1.507343
C12	H27	1.087394
C13	C15	1.507287
C13	H30	1.089019
C13	H29	1.091912
C14	H33	1.089419
C14	H31	1.088969
C14	H32	1.090189
C15	H34	1.090190
C15	H36	1.089012
C15	H35	1.089803

Solvation input


CPCM Dielectric	-0.01891799Eh
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	-2042.18666679	Eh
Nuclear Repulsion	1705.04688410	Eh
Electronic Energy	-3747.23355090	Eh
One Electron Energy	-6205.29087424	Eh
Two Electron Energy	2458.05732334	Eh
Potential Energy	-4079.16940693	Eh
Kinetic Energy	2036.98274013	Eh
Virial Ratio	2.00255472
Dispersion correction	-0.018274896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.17071	-5.65844	-0.48773
y	-10.17555	9.88121	-0.29435
z	1.92415	-0.90177	1.02238
μ [Debye]			2.97487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18666679	Eh
Final Single Point Energy	-2042.20494169
CPCM Dielectric	-0.01891799	Eh
Nuclear Repulsion	1705.0468841	Eh
Dispersion correction	-0.018274896	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License