Terbufos_CONF416_gas

Title:	Terbufos_CONF416_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391670
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_CONF416_gas
S	1.548018	-1.658232	-0.217578
S	-0.320487	-0.558422	1.800991
S	-0.113573	1.960371	-0.510297
P	-1.265960	0.759773	0.455874
O	-2.256620	-0.124694	-0.435459
O	-2.315017	1.398448	1.476498
C	3.194186	-1.229072	-0.918166
C	4.294690	-1.522420	0.093614
C	3.325408	-2.155381	-2.125125
C	3.237550	0.224170	-1.371380
C	1.381396	-0.533503	1.186754
C	-1.795253	-0.927685	-1.530413
C	-2.803246	2.736881	1.314131
C	-1.963826	-2.392426	-1.203812
C	-3.761706	2.874607	0.153061
H	5.275362	-1.335314	-0.350806
H	4.215867	-0.886104	0.976354
H	4.264522	-2.561079	0.422133
H	2.547167	-1.960158	-2.863971
H	3.265768	-3.205560	-1.835963
H	4.291110	-1.997216	-2.609202
H	3.172282	0.922759	-0.537179
H	4.182566	0.422876	-1.883079
H	2.420913	0.453286	-2.054484
H	1.992713	-0.850429	2.031971
H	1.643438	0.489777	0.917701
H	-2.399800	-0.644013	-2.392874
H	-0.753482	-0.698620	-1.766220
H	-3.296951	2.966637	2.257471
H	-1.958507	3.420302	1.198957
H	-3.003363	-2.632765	-0.982422
H	-1.650466	-2.995695	-2.056144
H	-1.351895	-2.678764	-0.350041
H	-4.180931	3.881376	0.149464
H	-3.258074	2.723889	-0.801348
H	-4.584564	2.165214	0.228941

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	1.839802
S1	C11	1.806911
S2	P4	2.107344
S2	C11	1.809507
S3	P4	1.924297
P4	O6	1.596903
P4	O5	1.599426
O5	C12	1.434078
O6	C13	1.433922
C7	C10	1.522891
C7	C9	1.527094
C7	C8	1.523437
C8	H16	1.092811
C8	H18	1.089792
C8	H17	1.091028
C9	H21	1.091754
C9	H19	1.090717
C9	H20	1.090893
C10	H23	1.092875
C10	H22	1.090036
C10	H24	1.089046
C11	H26	1.090026
C11	H25	1.090203
C12	C14	1.510149
C12	H27	1.090773
C12	H28	1.092411
C13	H30	1.092663
C13	H29	1.089230
C13	C15	1.511852
C14	H33	1.088749
C14	H31	1.089685
C14	H32	1.090228
C15	H35	1.089614
C15	H34	1.090572
C15	H36	1.089078

Total SCF energy

	Value	Units
Total Energy	-2042.17918868	Eh
Nuclear Repulsion	1723.17554928	Eh
Electronic Energy	-3765.35473796	Eh
One Electron Energy	-6241.35347870	Eh
Two Electron Energy	2475.99874073	Eh
Potential Energy	-4079.19108163	Eh
Kinetic Energy	2037.01189295	Eh
Virial Ratio	2.00253670
Dispersion correction	-0.018265402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47817	-11.17166	0.30651
y	-5.05223	4.99456	-0.05767
z	-11.95782	11.69721	-0.26060
μ [Debye]			1.03306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17918868	Eh
Final Single Point Energy	-2042.19745409
Nuclear Repulsion	1723.17554928	Eh
Dispersion correction	-0.018265402	Eh

Report data

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