Terbufos_CONF7_gas

Title:	Terbufos_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391569
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_CONF7_gas
S	1.955801	-0.099318	-1.010480
S	-0.171634	-1.510204	0.775774
S	-1.672882	0.110890	-1.815499
P	-1.392229	0.031738	0.086113
O	-2.707005	-0.170121	0.985030
O	-0.726504	1.305041	0.782328
C	3.317261	-0.020946	0.222132
C	4.090281	1.229798	-0.196959
C	2.790272	0.147026	1.641430
C	4.219205	-1.243791	0.116197
C	1.029167	-1.581932	-0.605548
C	-3.870418	-0.848974	0.500587
C	-0.977139	2.643487	0.334085
C	-3.690121	-2.348682	0.427729
C	0.334558	3.385693	0.245563
H	4.470610	1.149037	-1.216128
H	3.467149	2.123163	-0.135880
H	4.943370	1.374080	0.468517
H	3.624590	0.330573	2.323494
H	2.265197	-0.739491	1.993848
H	2.097343	0.984578	1.711186
H	3.702912	-2.162180	0.400131
H	4.604043	-1.368939	-0.895817
H	5.070469	-1.138497	0.793149
H	0.478654	-1.839596	-1.509503
H	1.685543	-2.418174	-0.364708
H	-4.658561	-0.587048	1.206164
H	-4.144643	-0.448291	-0.478021
H	-1.471203	2.631731	-0.640468
H	-1.653443	3.113727	1.050806
H	-2.955606	-2.627838	-0.326850
H	-3.374221	-2.761728	1.385180
H	-4.639079	-2.812044	0.155923
H	0.153325	4.416837	-0.059168
H	0.848686	3.405608	1.206513
H	0.988491	2.919711	-0.490350

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	1.838219
S1	C11	1.794649
S2	P4	2.084003
S2	C11	1.831698
S3	P4	1.923840
P4	O5	1.605439
P4	O6	1.596623
O5	C12	1.431452
O6	C13	1.433589
C7	C8	1.528907
C7	C9	1.523266
C7	C10	1.523179
C8	H18	1.091529
C8	H16	1.090815
C8	H17	1.090929
C9	H19	1.093155
C9	H21	1.089270
C9	H20	1.088951
C10	H22	1.091153
C10	H24	1.092704
C10	H23	1.089924
C11	H26	1.090016
C11	H25	1.089307
C12	C14	1.512263
C12	H27	1.089777
C12	H28	1.092438
C13	C15	1.509720
C13	H30	1.091880
C13	H29	1.092699
C14	H32	1.089547
C14	H31	1.089417
C14	H33	1.090461
C15	H35	1.090023
C15	H34	1.090396
C15	H36	1.089190

Total SCF energy

	Value	Units
Total Energy	-2042.17926658	Eh
Nuclear Repulsion	1743.64576758	Eh
Electronic Energy	-3785.82503416	Eh
One Electron Energy	-6282.46665072	Eh
Two Electron Energy	2496.64161656	Eh
Potential Energy	-4079.19828201	Eh
Kinetic Energy	2037.01901543	Eh
Virial Ratio	2.00253324
Dispersion correction	-0.018740763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20612	-14.94223	0.26389
y	3.94146	-3.93418	0.00728
z	5.91357	-5.23282	0.68076
μ [Debye]			1.85590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17926658	Eh
Final Single Point Energy	-2042.19800734
Nuclear Repulsion	1743.64576758	Eh
Dispersion correction	-0.018740763	Eh

Report data

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