Terbufos_CONF448_water

Title:	Terbufos_CONF448_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390946
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_CONF448_water
S	3.051886	0.209275	-0.875975
S	0.386121	0.975660	0.229290
S	-2.146654	0.131103	-1.892302
P	-1.540694	0.248708	-0.063849
O	-1.485991	-1.130523	0.748071
O	-2.394135	1.184581	0.917938
C	3.664078	-1.032478	0.345128
C	3.492021	-2.443174	-0.200167
C	5.147674	-0.703119	0.481116
C	2.964272	-0.882200	1.687130
C	1.284855	-0.093353	-0.961809
C	-2.422297	-2.203716	0.514001
C	-3.116624	2.347379	0.464838
C	-3.807896	-1.890418	1.020614
C	-2.208017	3.513638	0.165861
H	4.002062	-2.568412	-1.155167
H	3.915238	-3.161878	0.505411
H	2.443046	-2.709834	-0.336199
H	5.307136	0.305151	0.865567
H	5.672470	-0.793805	-0.471378
H	5.610193	-1.402591	1.179828
H	3.074286	0.125523	2.087682
H	1.899384	-1.108187	1.623276
H	3.403320	-1.580249	2.403912
H	0.951462	0.157020	-1.967407
H	1.051465	-1.140751	-0.775354
H	-2.437148	-2.441786	-0.551088
H	-1.998448	-3.055226	1.043276
H	-3.716014	2.082163	-0.407708
H	-3.796755	2.583351	1.281163
H	-4.427153	-2.781920	0.919350
H	-3.796480	-1.609577	2.073494
H	-4.284114	-1.093604	0.449074
H	-2.820520	4.384921	-0.067187
H	-1.581933	3.765380	1.021865
H	-1.565297	3.322563	-0.693653

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	1.846029
S1	C11	1.794812
S2	C11	1.835546
S2	P4	2.080146
S3	P4	1.929834
P4	O6	1.602537
P4	O5	1.601401
O5	C12	1.443330
O6	C13	1.442009
C7	C9	1.525787
C7	C10	1.520947
C7	C8	1.522174
C8	H17	1.092469
C8	H16	1.089886
C8	H18	1.090853
C9	H19	1.090797
C9	H20	1.091274
C9	H21	1.091505
C10	H22	1.089977
C10	H24	1.092617
C10	H23	1.090474
C11	H25	1.088607
C11	H26	1.089164
C12	H27	1.091473
C12	H28	1.088508
C12	C14	1.508210
C13	H30	1.088415
C13	C15	1.508348
C13	H29	1.091304
C14	H32	1.089751
C14	H31	1.090188
C14	H33	1.090117
C15	H36	1.090121
C15	H34	1.090232
C15	H35	1.089999

Solvation input


CPCM Dielectric	-0.01903445Eh
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	-2042.18767304	Eh
Nuclear Repulsion	1680.87947063	Eh
Electronic Energy	-3723.06714367	Eh
One Electron Energy	-6157.06939181	Eh
Two Electron Energy	2434.00224814	Eh
Potential Energy	-4079.15427054	Eh
Kinetic Energy	2036.96659750	Eh
Virial Ratio	2.00256316
Dispersion correction	-0.016999886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.85245	-8.10934	-0.25690
y	-8.52543	7.53242	-0.99301
z	8.97571	-7.87139	1.10432
μ [Debye]			3.83094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18767304	Eh
Final Single Point Energy	-2042.20467293
CPCM Dielectric	-0.01903445	Eh
Nuclear Repulsion	1680.87947063	Eh
Dispersion correction	-0.016999886	Eh

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