Terbufos_CONF159_gas

Title:	Terbufos_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391845
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_CONF159_gas
S	1.776153	-1.236332	0.728326
S	0.058668	0.983344	1.714058
S	-0.716593	0.977574	-1.616675
P	-1.266559	0.503947	0.167666
O	-1.602032	-1.029898	0.441706
O	-2.594567	1.214360	0.716078
C	3.149896	-1.396562	-0.487255
C	4.389193	-0.652626	-0.005383
C	3.424799	-2.897602	-0.536051
C	2.713759	-0.903133	-1.860725
C	1.623898	0.556800	0.906633
C	-1.803886	-1.979496	-0.609779
C	-3.034062	2.494823	0.249402
C	-3.169199	-1.844983	-1.245031
C	-2.208508	3.638896	0.792910
H	4.690029	-0.982955	0.989104
H	5.223040	-0.831747	-0.688525
H	4.231691	0.426541	0.027920
H	2.541880	-3.456004	-0.851267
H	3.741504	-3.281506	0.434305
H	4.219832	-3.102971	-1.255767
H	2.463051	0.157646	-1.862588
H	3.520671	-1.049098	-2.583495
H	1.835791	-1.442300	-2.214181
H	2.398726	0.967396	1.554590
H	1.664225	1.060242	-0.060090
H	-1.012057	-1.874390	-1.354481
H	-1.686821	-2.951107	-0.131620
H	-3.030098	2.505262	-0.843019
H	-4.068138	2.570389	0.584230
H	-3.266614	-0.899612	-1.778421
H	-3.318088	-2.648543	-1.967162
H	-3.962013	-1.909695	-0.500600
H	-1.189649	3.617367	0.408102
H	-2.660077	4.583090	0.486250
H	-2.166853	3.622623	1.881466

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	1.841326
S1	C11	1.808396
S2	C11	1.812131
S2	P4	2.092218
S3	P4	1.926307
P4	O5	1.593838
P4	O6	1.602825
O5	C12	1.431119
O6	C13	1.431966
C7	C9	1.526785
C7	C8	1.523646
C7	C10	1.523190
C8	H16	1.090240
C8	H18	1.091108
C8	H17	1.092734
C9	H20	1.090539
C9	H19	1.091201
C9	H21	1.091900
C10	H22	1.090005
C10	H23	1.093073
C10	H24	1.089247
C11	H25	1.090319
C11	H26	1.090703
C12	H28	1.089205
C12	C14	1.511859
C12	H27	1.092072
C13	H30	1.089556
C13	H29	1.092478
C13	C15	1.511901
C14	H31	1.089826
C14	H32	1.090573
C14	H33	1.089458
C15	H36	1.089474
C15	H35	1.090622
C15	H34	1.089318

Total SCF energy

	Value	Units
Total Energy	-2042.17980060	Eh
Nuclear Repulsion	1731.68549029	Eh
Electronic Energy	-3773.86529089	Eh
One Electron Energy	-6258.45339131	Eh
Two Electron Energy	2484.58810041	Eh
Potential Energy	-4079.18847274	Eh
Kinetic Energy	2037.00867214	Eh
Virial Ratio	2.00253859
Dispersion correction	-0.018109971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.52542	-10.30639	0.21903
y	-5.14829	5.18766	0.03937
z	-9.72344	9.42172	-0.30173
μ [Debye]			0.95296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1798006	Eh
Final Single Point Energy	-2042.19791058
Nuclear Repulsion	1731.68549029	Eh
Dispersion correction	-0.018109971	Eh

Report data

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