Terbufos_CONF246_water

Title:	Terbufos_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391082
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_CONF246_water
S	2.172184	0.310891	-1.075481
S	0.208400	-1.809720	0.057444
S	-1.704097	0.247122	-1.875291
P	-1.220130	-0.299300	-0.088529
O	-2.317166	-1.054479	0.793931
O	-0.746263	0.882543	0.884211
C	3.350292	0.122727	0.334913
C	3.997547	-1.252647	0.337045
C	4.401918	1.199140	0.078850
C	2.653582	0.394710	1.662383
C	1.360338	-1.276605	-1.253435
C	-3.577430	-0.417917	1.117433
C	-0.550788	2.247617	0.462727
C	-4.679397	-0.923120	0.222860
C	-1.818120	3.053122	0.593633
H	4.779870	-1.278804	1.098788
H	3.288597	-2.044304	0.582586
H	4.458302	-1.488273	-0.623057
H	5.113320	1.215585	0.906936
H	3.956744	2.193920	0.011739
H	4.957982	1.012055	-0.840213
H	2.210697	1.390992	1.682633
H	1.871105	-0.333337	1.869124
H	3.384056	0.340407	2.473852
H	0.810100	-1.225681	-2.193508
H	2.077223	-2.092578	-1.345838
H	-3.769522	-0.667689	2.160034
H	-3.491943	0.669139	1.054018
H	0.231185	2.637828	1.113025
H	-0.172442	2.269680	-0.559110
H	-5.628067	-0.498873	0.555066
H	-4.522822	-0.624993	-0.813697
H	-4.765580	-2.009118	0.267267
H	-2.597106	2.688310	-0.076243
H	-2.200479	3.043678	1.614409
H	-1.609074	4.089877	0.325959

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	1.847310
S1	C11	1.791900
S2	P4	2.084076
S2	C11	1.824713
S3	P4	1.930109
P4	O5	1.597660
P4	O6	1.602350
O5	C12	1.448492
O6	C13	1.441973
C7	C9	1.526483
C7	C10	1.523665
C7	C8	1.520065
C8	H17	1.090698
C8	H16	1.092230
C8	H18	1.090693
C9	H19	1.091829
C9	H21	1.090360
C9	H20	1.091912
C10	H24	1.093171
C10	H22	1.090475
C10	H23	1.088607
C11	H26	1.090080
C11	H25	1.090455
C12	H27	1.089175
C12	C14	1.506593
C12	H28	1.092255
C13	H29	1.089327
C13	C15	1.507350
C13	H30	1.089855
C14	H33	1.090317
C14	H32	1.089883
C14	H31	1.091018
C15	H35	1.090079
C15	H36	1.090968
C15	H34	1.090248

Solvation input


CPCM Dielectric	-0.01925712Eh
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	-2042.18518581	Eh
Nuclear Repulsion	1739.77955220	Eh
Electronic Energy	-3781.96473801	Eh
One Electron Energy	-6275.16721053	Eh
Two Electron Energy	2493.20247252	Eh
Potential Energy	-4079.16985666	Eh
Kinetic Energy	2036.98467085	Eh
Virial Ratio	2.00255305
Dispersion correction	-0.019085101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.56122	-7.99347	0.56775
y	9.33914	-8.72747	0.61167
z	9.95793	-8.58034	1.37759
μ [Debye]			4.09398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18518581	Eh
Final Single Point Energy	-2042.20427091
CPCM Dielectric	-0.01925712	Eh
Nuclear Repulsion	1739.7795522	Eh
Dispersion correction	-0.019085101	Eh

Report data

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