Terbufos_CONF134_gas

Title:	Terbufos_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391859
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_CONF134_gas
S	2.778399	0.193026	1.089488
S	-0.234551	0.236053	1.137057
S	-0.757485	0.015601	-2.225673
P	-1.523530	0.400608	-0.508661
O	-2.734487	-0.525983	-0.011661
O	-2.175083	1.854745	-0.451278
C	3.091434	-1.192578	-0.086234
C	1.936920	-2.185745	-0.113466
C	3.373259	-0.657613	-1.484561
C	4.342200	-1.857167	0.485372
C	1.297277	0.983037	0.458588
C	-2.822152	-1.926305	-0.303291
C	-2.748090	2.414310	0.737880
C	-2.189526	-2.771925	0.779024
C	-1.981473	3.652345	1.137558
H	2.221495	-3.056941	-0.709295
H	1.680579	-2.527854	0.889073
H	1.044173	-1.760056	-0.571200
H	2.495010	-0.187727	-1.928963
H	3.655837	-1.480824	-2.145311
H	4.187343	0.066652	-1.477963
H	4.167059	-2.245592	1.489298
H	4.633064	-2.695391	-0.150582
H	5.184520	-1.165234	0.528658
H	1.337970	2.027961	0.760185
H	1.254470	0.944778	-0.630572
H	-3.888692	-2.136048	-0.384757
H	-2.366861	-2.127183	-1.276081
H	-3.786716	2.650370	0.502317
H	-2.754870	1.690889	1.556964
H	-2.368144	-3.825824	0.563564
H	-1.112301	-2.620121	0.835897
H	-2.618415	-2.552904	1.756535
H	-0.960752	3.403432	1.427839
H	-1.944850	4.375694	0.323575
H	-2.464949	4.128241	1.991023

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	1.843966
S1	C11	1.793286
S2	C11	1.834340
S2	P4	2.096886
S3	P4	1.919163
P4	O6	1.594468
P4	O5	1.603745
O5	C12	1.433051
O6	C13	1.433718
C7	C9	1.523460
C7	C8	1.523163
C7	C10	1.527360
C8	H17	1.089878
C8	H18	1.089830
C8	H16	1.093150
C9	H21	1.089650
C9	H19	1.090691
C9	H20	1.092757
C10	H22	1.090603
C10	H23	1.091631
C10	H24	1.090939
C11	H25	1.088339
C11	H26	1.090672
C12	H28	1.092686
C12	H27	1.090017
C12	C14	1.512182
C13	C15	1.510025
C13	H29	1.090852
C13	H30	1.092832
C14	H32	1.089354
C14	H33	1.089699
C14	H31	1.090427
C15	H36	1.090242
C15	H34	1.089996
C15	H35	1.089561

Total SCF energy

	Value	Units
Total Energy	-2042.18030493	Eh
Nuclear Repulsion	1717.07131002	Eh
Electronic Energy	-3759.25161495	Eh
One Electron Energy	-6228.81424034	Eh
Two Electron Energy	2469.56262539	Eh
Potential Energy	-4079.17912503	Eh
Kinetic Energy	2036.99882010	Eh
Virial Ratio	2.00254369
Dispersion correction	-0.018779469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.95827	-9.40071	-0.44244
y	-8.63680	8.36610	-0.27070
z	3.61727	-2.94787	0.66940
μ [Debye]			2.15249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18030493	Eh
Final Single Point Energy	-2042.1990844
Nuclear Repulsion	1717.07131002	Eh
Dispersion correction	-0.018779469	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License