Terbufos_CONF51_water

Title:	Terbufos_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390921
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_CONF51_water
S	2.045605	-0.777747	-0.977218
S	0.484655	0.753011	1.204570
S	-1.285543	0.521156	-1.715319
P	-1.333309	0.841180	0.184477
O	-2.273156	-0.129553	1.051356
O	-1.876333	2.273919	0.649517
C	3.370848	-1.532073	0.060645
C	3.604551	-2.896692	-0.581126
C	4.645454	-0.702646	-0.002830
C	2.913267	-1.705809	1.501550
C	1.697084	0.785325	-0.168582
C	-2.472881	-1.514522	0.704026
C	-2.952577	2.938641	-0.048843
C	-1.246742	-2.369154	0.917717
C	-4.281447	2.235908	0.084585
H	3.920979	-2.807610	-1.621831
H	4.394215	-3.421737	-0.040234
H	2.709018	-3.519015	-0.547977
H	4.508719	0.298123	0.409326
H	5.007274	-0.602290	-1.026287
H	5.428949	-1.185825	0.586055
H	2.779405	-0.750198	2.009735
H	1.975135	-2.257838	1.563891
H	3.671680	-2.261289	2.058626
H	2.600144	1.214923	0.263871
H	1.348757	1.481498	-0.929090
H	-3.289368	-1.842888	1.344848
H	-2.815002	-1.575919	-0.330939
H	-2.993479	3.930106	0.398214
H	-2.676237	3.055235	-1.098524
H	-0.431874	-2.103295	0.243455
H	-0.883225	-2.303582	1.942922
H	-1.513938	-3.408497	0.722857
H	-5.052809	2.867450	-0.357022
H	-4.300584	1.281962	-0.442671
H	-4.546564	2.067355	1.127941

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	C11	1.794033
S1	C7	1.844569
S2	C11	1.832096
S2	P4	2.086470
S3	P4	1.927154
P4	O6	1.601212
P4	O5	1.605339
O5	C12	1.441758
O6	C13	1.444944
C7	C10	1.521766
C7	C8	1.525999
C7	C9	1.522038
C8	H16	1.091389
C8	H18	1.091038
C8	H17	1.091699
C9	H21	1.092754
C9	H19	1.090921
C9	H20	1.090160
C10	H24	1.092741
C10	H23	1.090282
C10	H22	1.090579
C11	H26	1.088283
C11	H25	1.089535
C12	H28	1.091773
C12	C14	1.509794
C12	H27	1.088636
C13	C15	1.509149
C13	H30	1.091691
C13	H29	1.088364
C14	H33	1.090687
C14	H32	1.089720
C14	H31	1.090560
C15	H36	1.089628
C15	H34	1.090349
C15	H35	1.090128

Solvation input


CPCM Dielectric	-0.01948969Eh
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	-2042.18437813	Eh
Nuclear Repulsion	1717.23041870	Eh
Electronic Energy	-3759.41479683	Eh
One Electron Energy	-6230.26362270	Eh
Two Electron Energy	2470.84882587	Eh
Potential Energy	-4079.15934048	Eh
Kinetic Energy	2036.97496235	Eh
Virial Ratio	2.00255743
Dispersion correction	-0.018159322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.96724	-9.62120	0.34604
y	-12.31054	12.02464	-0.28590
z	4.41537	-3.50288	0.91249
μ [Debye]			2.58479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18437813	Eh
Final Single Point Energy	-2042.20253745
CPCM Dielectric	-0.01948969	Eh
Nuclear Repulsion	1717.2304187	Eh
Dispersion correction	-0.018159322	Eh

Report data

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