Terbufos_CONF85_water

Title:	Terbufos_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390828
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_CONF85_water
S	1.820436	-0.955154	1.210815
S	0.266551	0.704669	-0.885982
S	-2.906399	0.558371	-1.657915
P	-1.674009	0.495403	-0.180769
O	-1.694857	-0.799975	0.756133
O	-1.867931	1.567873	0.993580
C	3.391078	-1.233027	0.286432
C	3.783746	-2.661102	0.651091
C	3.180893	-1.117302	-1.215979
C	4.462119	-0.258699	0.757454
C	1.269374	0.657435	0.651748
C	-2.054619	-2.103298	0.252215
C	-2.335393	2.908588	0.742122
C	-1.063628	-2.674336	-0.732306
C	-1.334865	3.773287	0.015061
H	4.731126	-2.910221	0.169208
H	3.918642	-2.784220	1.727071
H	3.038847	-3.383585	0.314230
H	4.100595	-1.403276	-1.732330
H	2.950020	-0.096456	-1.524161
H	2.380743	-1.770393	-1.564695
H	4.192841	0.779274	0.556004
H	4.651829	-0.359048	1.825966
H	5.397787	-0.455129	0.228862
H	0.700715	1.117412	1.458779
H	2.116920	1.316727	0.464905
H	-2.115098	-2.728056	1.141260
H	-3.052287	-2.048838	-0.187200
H	-3.278232	2.859930	0.194334
H	-2.543818	3.311965	1.731211
H	-0.055329	-2.695072	-0.320419
H	-1.361668	-3.697642	-0.963435
H	-1.044911	-2.117437	-1.668854
H	-1.181559	3.453514	-1.014997
H	-1.718247	4.793846	-0.010282
H	-0.369933	3.791030	0.521871

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	1.793507
S1	C7	1.843533
S2	C11	1.836436
S2	P4	2.075305
S3	P4	1.924762
P4	O5	1.598820
P4	O6	1.602153
O5	C12	1.442918
O6	C13	1.441967
C7	C8	1.525307
C7	C9	1.521450
C7	C10	1.522598
C8	H17	1.091370
C8	H18	1.091023
C8	H16	1.091696
C9	H19	1.092818
C9	H21	1.090124
C9	H20	1.091057
C10	H23	1.089852
C10	H22	1.091092
C10	H24	1.092460
C11	H25	1.089151
C11	H26	1.089913
C12	H28	1.091509
C12	H27	1.088293
C12	C14	1.509115
C13	H30	1.088325
C13	C15	1.509099
C13	H29	1.091506
C14	H33	1.089775
C14	H32	1.090598
C14	H31	1.089380
C15	H36	1.090076
C15	H34	1.089393
C15	H35	1.090488

Solvation input


CPCM Dielectric	-0.02035641Eh
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	-2042.18618161	Eh
Nuclear Repulsion	1720.62536631	Eh
Electronic Energy	-3762.81154792	Eh
One Electron Energy	-6236.58043267	Eh
Two Electron Energy	2473.76888475	Eh
Potential Energy	-4079.16610657	Eh
Kinetic Energy	2036.97992496	Eh
Virial Ratio	2.00255587
Dispersion correction	-0.018751023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.71639	-19.93584	1.78056
y	-5.14892	5.41862	0.26970
z	1.62501	-0.94364	0.68137
μ [Debye]			4.89412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18618161	Eh
Final Single Point Energy	-2042.20493263
CPCM Dielectric	-0.02035641	Eh
Nuclear Repulsion	1720.62536631	Eh
Dispersion correction	-0.018751023	Eh

Report data

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