Terbufos_CONF241_gas

Title:	Terbufos_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391788
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_CONF241_gas
S	2.162328	-0.000554	-1.086726
S	0.101672	-1.673776	0.533639
S	-1.725122	0.012012	-1.805111
P	-1.269727	-0.173753	0.056017
O	-2.395803	-0.680945	1.071979
O	-0.770346	1.176204	0.763940
C	3.375593	0.012541	0.303738
C	4.464588	0.970787	-0.175935
C	2.736029	0.552499	1.578397
C	3.966746	-1.370002	0.538665
C	1.218926	-1.517057	-0.897994
C	-3.678530	-0.037800	1.105401
C	-0.419711	2.370188	0.055874
C	-4.701399	-0.830594	0.325439
C	-1.604381	3.300574	-0.059045
H	5.210045	1.104686	0.610753
H	4.970871	0.591797	-1.063692
H	4.058296	1.955614	-0.412599
H	1.917580	-0.076321	1.922161
H	2.343206	1.557377	1.425538
H	3.482721	0.602818	2.375462
H	4.775001	-1.302050	1.270353
H	3.231947	-2.066242	0.944698
H	4.380047	-1.793830	-0.377488
H	0.622009	-1.597937	-1.807334
H	1.867000	-2.391693	-0.848819
H	-3.948691	0.028524	2.159314
H	-3.613456	0.984804	0.722673
H	0.382457	2.825501	0.637403
H	-0.018074	2.125541	-0.928240
H	-4.776911	-1.851431	0.697579
H	-5.681093	-0.362235	0.425420
H	-4.446635	-0.864253	-0.732399
H	-2.381368	2.866360	-0.688132
H	-2.027417	3.532461	0.918532
H	-1.291653	4.238577	-0.519130

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	1.845420
S1	C11	1.795942
S2	P4	2.087804
S2	C11	1.822743
S3	P4	1.925017
P4	O5	1.599209
P4	O6	1.604032
O5	C12	1.435319
O6	C13	1.431747
C7	C8	1.527819
C7	C9	1.524911
C7	C10	1.521867
C8	H16	1.092022
C8	H17	1.089985
C8	H18	1.091314
C9	H21	1.093341
C9	H20	1.089704
C9	H19	1.087864
C10	H23	1.090661
C10	H22	1.092365
C10	H24	1.090772
C11	H26	1.089682
C11	H25	1.090757
C12	H27	1.090008
C12	C14	1.511001
C12	H28	1.093816
C13	H29	1.090394
C13	H30	1.090708
C13	C15	1.510718
C14	H32	1.090485
C14	H33	1.088604
C14	H31	1.089173
C15	H36	1.090563
C15	H34	1.089955
C15	H35	1.090132

Total SCF energy

	Value	Units
Total Energy	-2042.17914931	Eh
Nuclear Repulsion	1737.50840616	Eh
Electronic Energy	-3779.68755547	Eh
One Electron Energy	-6269.97042529	Eh
Two Electron Energy	2490.28286982	Eh
Potential Energy	-4079.19132176	Eh
Kinetic Energy	2037.01217245	Eh
Virial Ratio	2.00253655
Dispersion correction	-0.018863040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.51774	-9.15835	0.35939
y	9.63609	-9.16973	0.46636
z	6.64630	-5.88468	0.76163
μ [Debye]			2.44690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17914931	Eh
Final Single Point Energy	-2042.19801235
Nuclear Repulsion	1737.50840616	Eh
Dispersion correction	-0.018863040	Eh

Report data

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