Terbufos_CONF130_water

Title:	Terbufos_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391167
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_CONF130_water
S	1.766858	-0.927784	-1.026271
S	0.746915	1.487508	0.635014
S	-1.468470	0.783922	-1.836106
P	-1.124415	0.787747	0.060815
O	-1.240654	-0.607505	0.824759
O	-2.076120	1.703975	0.970932
C	3.024977	-1.615446	0.132022
C	2.922474	-3.123935	-0.074802
C	4.415853	-1.128215	-0.246513
C	2.699787	-1.265166	1.575886
C	1.784295	0.842523	-0.730785
C	-2.059704	-1.706852	0.376588
C	-2.422245	3.046165	0.567537
C	-1.383731	-2.994162	0.770526
C	-3.823203	3.088957	0.012590
H	1.935537	-3.503038	0.195997
H	3.126184	-3.409429	-1.108322
H	3.657116	-3.626549	0.557305
H	4.511842	-0.044941	-0.159852
H	4.674674	-1.411999	-1.266744
H	5.156435	-1.570314	0.424310
H	2.807937	-0.199025	1.774281
H	1.683991	-1.558293	1.842859
H	3.390683	-1.790933	2.239456
H	2.790137	1.205022	-0.517868
H	1.453467	1.320895	-1.651231
H	-3.041802	-1.612623	0.842287
H	-2.191008	-1.654538	-0.705444
H	-2.333705	3.658056	1.464216
H	-1.702944	3.426366	-0.161645
H	-0.414855	-3.097240	0.281093
H	-1.240546	-3.064580	1.848919
H	-2.008028	-3.832875	0.461945
H	-3.904624	2.514270	-0.909528
H	-4.548229	2.704468	0.730000
H	-4.089388	4.122733	-0.209182

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	1.794882
S1	C7	1.843200
S2	C11	1.832367
S2	P4	2.078761
S3	P4	1.927874
P4	O6	1.604222
P4	O5	1.594945
O5	C12	1.442312
O6	C13	1.443608
C7	C8	1.526048
C7	C9	1.521584
C7	C10	1.520917
C8	H16	1.091373
C8	H17	1.091407
C8	H18	1.091732
C9	H20	1.090134
C9	H19	1.090966
C9	H21	1.092665
C10	H22	1.089823
C10	H24	1.092746
C10	H23	1.090431
C11	H25	1.090164
C11	H26	1.088810
C12	H28	1.091224
C12	H27	1.090995
C12	C14	1.506417
C13	H29	1.089166
C13	C15	1.507475
C13	H30	1.092544
C14	H33	1.090141
C14	H32	1.090134
C14	H31	1.090363
C15	H36	1.090289
C15	H34	1.089585
C15	H35	1.090033

Solvation input


CPCM Dielectric	-0.01948912Eh
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	-2042.18643727	Eh
Nuclear Repulsion	1727.90584159	Eh
Electronic Energy	-3770.09227886	Eh
One Electron Energy	-6251.69051506	Eh
Two Electron Energy	2481.59823620	Eh
Potential Energy	-4079.16849724	Eh
Kinetic Energy	2036.98205997	Eh
Virial Ratio	2.00255495
Dispersion correction	-0.018050760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.90852	-8.21884	0.68968
y	-12.43145	12.33483	-0.09663
z	6.04031	-5.09332	0.94699
μ [Debye]			2.98785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18643727	Eh
Final Single Point Energy	-2042.20448803
CPCM Dielectric	-0.01948912	Eh
Nuclear Repulsion	1727.90584159	Eh
Dispersion correction	-0.018050760	Eh

Report data

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