Terbufos_CONF77_gas

Title:	Terbufos_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391563
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_CONF77_gas
S	2.144676	-0.367232	-0.902321
S	-0.059731	-0.732148	1.241275
S	-1.483899	-0.232960	-1.794011
P	-1.608881	0.115861	0.091637
O	-2.908843	-0.389876	0.875445
O	-1.717625	1.636789	0.553610
C	3.638327	-0.326103	0.174556
C	4.513571	0.754242	-0.458088
C	3.294767	0.059731	1.607141
C	4.358552	-1.668800	0.134184
C	1.021288	-1.467435	-0.035846
C	-3.292420	-1.766911	0.800292
C	-1.095479	2.714671	-0.152877
C	-4.452140	-1.947456	-0.151552
C	0.346792	2.909856	0.255343
H	5.456110	0.832056	0.087305
H	4.750580	0.523778	-1.497782
H	4.027476	1.729906	-0.428550
H	2.709159	-0.707128	2.114869
H	2.729496	0.989963	1.650082
H	4.214737	0.192721	2.182081
H	3.748414	-2.475507	0.543695
H	4.633180	-1.940696	-0.884466
H	5.272093	-1.625625	0.732633
H	0.391241	-1.931565	-0.792673
H	1.566776	-2.261259	0.475076
H	-2.445684	-2.392120	0.500408
H	-3.562501	-2.061075	1.814858
H	-1.175901	2.545243	-1.229425
H	-1.693493	3.591653	0.093723
H	-4.169562	-1.677308	-1.168005
H	-4.767660	-2.991330	-0.151814
H	-5.304915	-1.338274	0.145655
H	0.734414	3.813574	-0.216612
H	0.441161	3.025825	1.334917
H	0.970334	2.073947	-0.061973

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	1.841833
S1	C11	1.795335
S2	P4	2.107286
S2	C11	1.827645
S3	P4	1.921709
P4	O5	1.600008
P4	O6	1.593257
O5	C12	1.431434
O6	C13	1.431090
C7	C9	1.522892
C7	C8	1.527559
C7	C10	1.524201
C8	H16	1.091736
C8	H17	1.090986
C8	H18	1.090450
C9	H21	1.092972
C9	H20	1.089361
C9	H19	1.090320
C10	H23	1.089493
C10	H22	1.091212
C10	H24	1.092960
C11	H26	1.090300
C11	H25	1.088652
C12	H27	1.094431
C12	H28	1.090330
C12	C14	1.511143
C13	H30	1.089738
C13	H29	1.092762
C13	C15	1.511584
C14	H33	1.089339
C14	H31	1.089039
C14	H32	1.090516
C15	H34	1.090733
C15	H35	1.089878
C15	H36	1.090063

Total SCF energy

	Value	Units
Total Energy	-2042.17960520	Eh
Nuclear Repulsion	1717.59948870	Eh
Electronic Energy	-3759.77909390	Eh
One Electron Energy	-6230.11580683	Eh
Two Electron Energy	2470.33671292	Eh
Potential Energy	-4079.18818252	Eh
Kinetic Energy	2037.00857732	Eh
Virial Ratio	2.00253854
Dispersion correction	-0.018038905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.80986	-17.10393	0.70594
y	-0.04124	-0.22078	-0.26202
z	4.22242	-3.52350	0.69893
μ [Debye]			2.61138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1796052	Eh
Final Single Point Energy	-2042.19764411
Nuclear Repulsion	1717.5994887	Eh
Dispersion correction	-0.018038905	Eh

Report data

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