Terbufos_CONF382_water

Title:	Terbufos_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390984
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_CONF382_water
S	2.065271	-0.165734	1.199983
S	0.503768	-0.023282	-1.470986
S	-2.741825	-0.322804	-1.763972
P	-1.350514	0.487675	-0.705447
O	-1.314716	0.142308	0.858741
O	-1.319992	2.083484	-0.645265
C	3.481630	-1.238484	0.699204
C	4.704759	-0.390789	0.378930
C	3.749982	-2.095247	1.932714
C	3.112827	-2.121344	-0.483131
C	1.672258	0.758118	-0.287109
C	-1.391436	-1.223233	1.317255
C	-2.529838	2.873854	-0.631634
C	-2.783006	-1.547186	1.799913
C	-3.287299	2.772991	0.669989
H	5.548425	-1.040842	0.134567
H	4.543828	0.259472	-0.482198
H	4.994208	0.231155	1.225882
H	2.892707	-2.719921	2.187779
H	4.002342	-1.487375	2.803343
H	4.596601	-2.755994	1.736393
H	2.215911	-2.708399	-0.285863
H	2.949551	-1.543373	-1.393793
H	3.932619	-2.814105	-0.688655
H	1.280886	1.729276	0.010430
H	2.570678	0.957480	-0.870490
H	-1.078922	-1.910981	0.527695
H	-0.662808	-1.306568	2.120941
H	-2.191656	3.893391	-0.805767
H	-3.158192	2.579952	-1.474505
H	-2.790720	-2.556145	2.213293
H	-3.102162	-0.862522	2.585994
H	-3.508585	-1.510911	0.987994
H	-3.716108	1.782387	0.824670
H	-2.656300	3.019985	1.523544
H	-4.111720	3.486183	0.647434

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	1.845981
S1	C11	1.794270
S2	C11	1.837803
S2	P4	2.070142
S3	P4	1.926940
P4	O6	1.597235
P4	O5	1.602262
O5	C12	1.442506
O6	C13	1.445198
C7	C8	1.522237
C7	C10	1.520978
C7	C9	1.525648
C8	H16	1.092728
C8	H18	1.089919
C8	H17	1.090999
C9	H21	1.091738
C9	H20	1.091416
C9	H19	1.090961
C10	H24	1.092802
C10	H23	1.090878
C10	H22	1.089957
C11	H26	1.089604
C11	H25	1.088508
C12	C14	1.508102
C12	H28	1.088005
C12	H27	1.092734
C13	H29	1.088184
C13	H30	1.091622
C13	C15	1.509352
C14	H32	1.090206
C14	H31	1.090386
C14	H33	1.089492
C15	H36	1.090331
C15	H35	1.089827
C15	H34	1.090458

Solvation input


CPCM Dielectric	-0.02033363Eh
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	-2042.18803751	Eh
Nuclear Repulsion	1705.40106809	Eh
Electronic Energy	-3747.58910560	Eh
One Electron Energy	-6206.17385429	Eh
Two Electron Energy	2458.58474869	Eh
Potential Energy	-4079.15253355	Eh
Kinetic Energy	2036.96449604	Eh
Virial Ratio	2.00256438
Dispersion correction	-0.017924028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.68989	-11.20428	1.48560
y	-5.49731	5.81839	0.32108
z	13.72447	-12.56951	1.15497
μ [Debye]			4.85215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18803751	Eh
Final Single Point Energy	-2042.20596154
CPCM Dielectric	-0.02033363	Eh
Nuclear Repulsion	1705.40106809	Eh
Dispersion correction	-0.017924028	Eh

Report data

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