Terbufos_CONF225_water

Title:	Terbufos_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391104
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_CONF225_water
S	2.093236	0.049352	-0.959880
S	0.076337	-1.702093	0.598941
S	-1.582391	-0.060797	-1.892387
P	-1.279311	-0.237076	0.005758
O	-2.471585	-0.779607	0.923115
O	-0.851300	1.116898	0.749555
C	3.495466	0.063788	0.238179
C	4.048640	1.481656	0.126174
C	3.022801	-0.200332	1.659359
C	4.555881	-0.946401	-0.176968
C	1.315394	-1.553341	-0.734659
C	-3.720377	-0.069922	1.070335
C	-0.560033	2.357264	0.079310
C	-4.770181	-0.608993	0.130665
C	-1.785811	3.232314	0.003205
H	4.915658	1.585259	0.781249
H	4.373678	1.713493	-0.889635
H	3.311160	2.226790	0.428616
H	3.858527	-0.058045	2.349031
H	2.665243	-1.221534	1.790511
H	2.221777	0.478839	1.951510
H	4.935417	-0.738952	-1.177467
H	5.397694	-0.904104	0.518447
H	4.179354	-1.970221	-0.162038
H	0.831837	-1.808426	-1.676696
H	2.050745	-2.331114	-0.526904
H	-4.013498	-0.219618	2.108742
H	-3.576619	1.002780	0.923181
H	0.226333	2.826931	0.669113
H	-0.156752	2.160709	-0.913887
H	-4.895167	-1.685543	0.248010
H	-5.725613	-0.136103	0.359313
H	-4.528280	-0.395785	-0.909554
H	-2.564548	2.774885	-0.607841
H	-2.194858	3.442525	0.991596
H	-1.518105	4.184241	-0.456803

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	1.844398
S1	C11	1.795658
S2	P4	2.082288
S2	C11	1.826439
S3	P4	1.930255
P4	O5	1.599188
P4	O6	1.603020
O5	C12	1.443886
O6	C13	1.439643
C7	C9	1.520830
C7	C8	1.526072
C7	C10	1.522271
C8	H18	1.091134
C8	H17	1.091451
C8	H16	1.091594
C9	H19	1.092855
C9	H21	1.090076
C9	H20	1.089909
C10	H24	1.090964
C10	H23	1.092721
C10	H22	1.089991
C11	H26	1.090337
C11	H25	1.089188
C12	H27	1.089320
C12	C14	1.508531
C12	H28	1.092250
C13	H29	1.089416
C13	H30	1.089821
C13	C15	1.507991
C14	H32	1.090300
C14	H33	1.089050
C14	H31	1.090115
C15	H36	1.090614
C15	H34	1.090436
C15	H35	1.090149

Solvation input


CPCM Dielectric	-0.02028461Eh
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	-2042.18543503	Eh
Nuclear Repulsion	1728.89195333	Eh
Electronic Energy	-3771.07738837	Eh
One Electron Energy	-6253.49864711	Eh
Two Electron Energy	2482.42125874	Eh
Potential Energy	-4079.16328102	Eh
Kinetic Energy	2036.97784598	Eh
Virial Ratio	2.00255653
Dispersion correction	-0.018349457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.05787	-9.36400	0.69386
y	10.56695	-9.76485	0.80210
z	6.21942	-5.02683	1.19259
μ [Debye]			4.05661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18543503	Eh
Final Single Point Energy	-2042.20378449
CPCM Dielectric	-0.02028461	Eh
Nuclear Repulsion	1728.89195333	Eh
Dispersion correction	-0.018349457	Eh

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