Terbufos_CONF343_water

Title:	Terbufos_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391007
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_CONF343_water
S	2.107646	0.200682	-0.987763
S	0.111497	-1.876672	0.171117
S	-1.463179	0.240496	-2.004217
P	-1.212628	-0.306891	-0.170494
O	-2.466206	-0.983114	0.562713
O	-0.785972	0.857270	0.845464
C	3.418840	0.118608	0.301601
C	4.521998	-0.840192	-0.122096
C	3.954343	1.547440	0.354565
C	2.852047	-0.270897	1.658759
C	1.401755	-1.446729	-1.055995
C	-3.721936	-0.268566	0.634466
C	-0.537423	2.222697	0.455914
C	-4.821085	-1.260885	0.907656
C	-1.793885	3.052376	0.543151
H	5.323368	-0.831952	0.619780
H	4.166371	-1.868688	-0.197380
H	4.949834	-0.557022	-1.083095
H	4.765953	1.602984	1.082322
H	3.183488	2.255641	0.663440
H	4.351447	1.872140	-0.608630
H	2.028132	0.379442	1.953754
H	2.492551	-1.299156	1.674357
H	3.636211	-0.186670	2.415174
H	0.967315	-1.555930	-2.048494
H	2.161741	-2.220469	-0.947751
H	-3.660563	0.478563	1.427651
H	-3.902752	0.252067	-0.308564
H	0.224062	2.584737	1.145396
H	-0.115199	2.251353	-0.548437
H	-4.903814	-1.996610	0.107486
H	-4.667546	-1.783804	1.851639
H	-5.769966	-0.727637	0.972001
H	-1.553846	4.089702	0.305148
H	-2.547493	2.713916	-0.169039
H	-2.224151	3.031456	1.544839

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	1.840768
S1	C11	1.793572
S2	P4	2.081878
S2	C11	1.831781
S3	P4	1.930013
P4	O5	1.601976
P4	O6	1.602959
O5	C12	1.446577
O6	C13	1.441498
C7	C10	1.521462
C7	C9	1.526804
C7	C8	1.521767
C8	H17	1.090845
C8	H16	1.092081
C8	H18	1.089380
C9	H20	1.091407
C9	H21	1.091268
C9	H19	1.091525
C10	H24	1.092781
C10	H22	1.090320
C10	H23	1.089402
C11	H26	1.089940
C11	H25	1.088906
C12	H28	1.092272
C12	C14	1.505808
C12	H27	1.091380
C13	H29	1.089182
C13	C15	1.508202
C13	H30	1.089869
C14	H32	1.090010
C14	H33	1.090353
C14	H31	1.090141
C15	H36	1.090388
C15	H34	1.091013
C15	H35	1.090731

Solvation input


CPCM Dielectric	-0.02020572Eh
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	-2042.18618839	Eh
Nuclear Repulsion	1731.07870774	Eh
Electronic Energy	-3773.26489612	Eh
One Electron Energy	-6257.84201845	Eh
Two Electron Energy	2484.57712232	Eh
Potential Energy	-4079.16839657	Eh
Kinetic Energy	2036.98220818	Eh
Virial Ratio	2.00255475
Dispersion correction	-0.018403032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.91463	-8.25764	0.65700
y	9.22988	-8.58640	0.64348
z	10.73788	-9.41414	1.32374
μ [Debye]			4.09695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18618839	Eh
Final Single Point Energy	-2042.20459142
CPCM Dielectric	-0.02020572	Eh
Nuclear Repulsion	1731.07870774	Eh
Dispersion correction	-0.018403032	Eh

Report data

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