Terbufos_CONF61_gas

Title:	Terbufos_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391584
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_CONF61_gas
S	2.679497	-1.797464	-0.046203
S	-0.223897	-1.287209	0.818756
S	-1.373891	0.442926	-1.913997
P	-1.284253	0.311958	0.007875
O	-2.686126	0.182192	0.776060
O	-0.630751	1.564847	0.761354
C	3.252229	-0.048564	0.065450
C	2.755374	0.777722	-1.111992
C	2.833000	0.573711	1.391994
C	4.774151	-0.172256	0.008427
C	0.955034	-1.719155	-0.522971
C	-3.818942	-0.471068	0.190176
C	-0.784585	2.901904	0.266859
C	-3.655811	-1.969793	0.068417
C	-2.205922	3.412736	0.348123
H	3.017901	0.317066	-2.064951
H	1.675601	0.928318	-1.094391
H	3.214493	1.768681	-1.080989
H	3.254175	1.578961	1.479202
H	3.193962	-0.017045	2.233421
H	1.752639	0.657025	1.481939
H	5.108551	-0.592626	-0.940148
H	5.225771	0.815611	0.119699
H	5.158629	-0.800882	0.813312
H	0.777786	-1.066553	-1.377714
H	0.701006	-2.730305	-0.837935
H	-4.649086	-0.226026	0.851780
H	-4.023582	-0.028963	-0.787897
H	-0.120872	3.500587	0.889406
H	-0.418917	2.949037	-0.761833
H	-4.598014	-2.403388	-0.268605
H	-2.890917	-2.234884	-0.660424
H	-3.394591	-2.425736	1.022425
H	-2.862921	2.888669	-0.345301
H	-2.610118	3.314058	1.354613
H	-2.222425	4.469044	0.078249

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	1.843676
S1	C11	1.790869
S2	P4	2.083079
S2	C11	1.837576
S3	P4	1.928414
P4	O6	1.601414
P4	O5	1.603807
O5	C12	1.432927
O6	C13	1.433845
C7	C10	1.528005
C7	C8	1.521835
C7	C9	1.524040
C8	H16	1.090530
C8	H17	1.090366
C8	H18	1.092589
C9	H20	1.089626
C9	H19	1.093399
C9	H21	1.087295
C10	H24	1.091253
C10	H22	1.090105
C10	H23	1.091890
C11	H25	1.089905
C11	H26	1.089108
C12	H27	1.089451
C12	C14	1.512486
C12	H28	1.092685
C13	H29	1.089266
C13	C15	1.512532
C13	H30	1.092768
C14	H32	1.089287
C14	H31	1.090566
C14	H33	1.089152
C15	H35	1.089098
C15	H36	1.090363
C15	H34	1.089555

Total SCF energy

	Value	Units
Total Energy	-2042.17901528	Eh
Nuclear Repulsion	1729.51835166	Eh
Electronic Energy	-3771.69736694	Eh
One Electron Energy	-6253.80304822	Eh
Two Electron Energy	2482.10568128	Eh
Potential Energy	-4079.18866061	Eh
Kinetic Energy	2037.00964533	Eh
Virial Ratio	2.00253772
Dispersion correction	-0.019267523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.25899	-6.70037	-0.44139
y	9.62205	-8.94844	0.67361
z	0.35341	-0.20025	0.15315
μ [Debye]			2.08370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17901528	Eh
Final Single Point Energy	-2042.1982828
Nuclear Repulsion	1729.51835166	Eh
Dispersion correction	-0.019267523	Eh

Report data

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