Terbufos_CONF355_gas

Title:	Terbufos_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391705
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_CONF355_gas
S	1.724582	-1.376707	0.666751
S	0.098737	0.765297	1.908921
S	-0.481559	1.179516	-1.412376
P	-1.189298	0.558516	0.267418
O	-1.719200	-0.939905	0.334934
O	-2.471445	1.316604	0.853734
C	3.169359	-1.464428	-0.470959
C	3.283292	-2.949195	-0.809566
C	2.917319	-0.661137	-1.740343
C	4.433461	-0.990703	0.236492
C	1.677584	0.374596	1.114389
C	-1.706337	-1.827639	-0.789043
C	-2.553149	2.747251	0.816807
C	-2.924369	-1.634134	-1.661935
C	-3.456847	3.196589	-0.307427
H	4.128781	-3.109971	-1.481264
H	3.444518	-3.555293	0.082596
H	2.386731	-3.314544	-1.312333
H	2.821053	0.406657	-1.546386
H	2.005052	-0.983112	-2.239752
H	3.753154	-0.789982	-2.432434
H	4.612003	-1.555569	1.151493
H	5.300283	-1.119824	-0.416291
H	4.384531	0.068003	0.495757
H	2.442763	0.627183	1.849001
H	1.794079	1.013327	0.238617
H	-0.785500	-1.690468	-1.358941
H	-1.683797	-2.827200	-0.356671
H	-2.947567	3.050853	1.786802
H	-1.559105	3.190599	0.712299
H	-2.922425	-0.649337	-2.127839
H	-2.925327	-2.379231	-2.458548
H	-3.845320	-1.750047	-1.091497
H	-3.562837	4.281694	-0.283027
H	-3.041945	2.917889	-1.275424
H	-4.450401	2.759072	-0.213453

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	1.841049
S1	C11	1.808218
S2	C11	1.810162
S2	P4	2.096741
S3	P4	1.925680
P4	O5	1.590792
P4	O6	1.600739
O5	C12	1.432327
O6	C13	1.433454
C7	C10	1.524092
C7	C8	1.527144
C7	C9	1.523199
C8	H16	1.091732
C8	H18	1.090906
C8	H17	1.090551
C9	H21	1.092800
C9	H19	1.089528
C9	H20	1.088719
C10	H24	1.091087
C10	H23	1.092785
C10	H22	1.090036
C11	H26	1.090195
C11	H25	1.090392
C12	H28	1.089301
C12	H27	1.091577
C12	C14	1.510956
C13	H30	1.093436
C13	H29	1.090243
C13	C15	1.510787
C14	H33	1.089489
C14	H31	1.089447
C14	H32	1.090762
C15	H35	1.089420
C15	H34	1.090542
C15	H36	1.089680

Total SCF energy

	Value	Units
Total Energy	-2042.18042858	Eh
Nuclear Repulsion	1727.70508331	Eh
Electronic Energy	-3769.88551189	Eh
One Electron Energy	-6250.44163610	Eh
Two Electron Energy	2480.55612421	Eh
Potential Energy	-4079.19389469	Eh
Kinetic Energy	2037.01346611	Eh
Virial Ratio	2.00253654
Dispersion correction	-0.017896935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.29738	-8.90561	0.39177
y	-5.42526	5.45676	0.03150
z	-12.34812	12.09681	-0.25130
μ [Debye]			1.18576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18042858	Eh
Final Single Point Energy	-2042.19832551
Nuclear Repulsion	1727.70508331	Eh
Dispersion correction	-0.017896935	Eh

Report data

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