Terbufos_CONF203_gas

Title:	Terbufos_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391819
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_CONF203_gas
S	1.571758	-1.523378	-0.802091
S	0.766542	1.411536	-0.182898
S	-1.776425	0.052510	-1.972406
P	-1.180756	0.677577	-0.255550
O	-1.216432	-0.360776	0.953022
O	-1.983361	1.913658	0.381017
C	2.874750	-1.678677	0.488067
C	4.240810	-1.313317	-0.078585
C	2.557402	-0.849104	1.726087
C	2.839267	-3.165129	0.841015
C	1.586757	0.205198	-1.286833
C	-2.151205	-1.441955	1.036349
C	-2.354555	3.045387	-0.412378
C	-1.475429	-2.605124	1.720804
C	-3.465950	3.781465	0.294889
H	5.015299	-1.484078	0.673122
H	4.481723	-1.912122	-0.956643
H	4.301005	-0.260493	-0.358627
H	1.550686	-1.048142	2.091302
H	2.629115	0.220358	1.536066
H	3.267945	-1.091361	2.520676
H	3.036913	-3.793965	-0.028079
H	3.601397	-3.382311	1.591827
H	1.872977	-3.453181	1.257679
H	2.601098	0.581105	-1.420069
H	1.085438	0.245409	-2.253780
H	-3.021909	-1.101493	1.601880
H	-2.486269	-1.724435	0.035880
H	-1.481395	3.690244	-0.545563
H	-2.677484	2.713446	-1.402523
H	-0.621942	-2.948154	1.137231
H	-1.131129	-2.337625	2.719833
H	-2.178812	-3.432293	1.818683
H	-3.752486	4.657323	-0.287765
H	-4.347139	3.150787	0.406644
H	-3.157279	4.121649	1.282576

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	1.840221
S1	C11	1.795320
S2	C11	1.829392
S2	P4	2.082293
S3	P4	1.921750
P4	O6	1.605394
P4	O5	1.593768
O5	C12	1.431675
O6	C13	1.431108
C7	C8	1.523385
C7	C10	1.528192
C7	C9	1.523678
C8	H18	1.091094
C8	H16	1.092729
C8	H17	1.089767
C9	H20	1.088577
C9	H21	1.093129
C9	H19	1.089254
C10	H23	1.091663
C10	H24	1.091008
C10	H22	1.090790
C11	H25	1.089929
C11	H26	1.089919
C12	H28	1.092246
C12	C14	1.509342
C12	H27	1.092641
C13	C15	1.509051
C13	H29	1.093612
C13	H30	1.093094
C14	H31	1.089343
C14	H32	1.090026
C14	H33	1.090200
C15	H36	1.089279
C15	H35	1.089375
C15	H34	1.090282

Total SCF energy

	Value	Units
Total Energy	-2042.18111975	Eh
Nuclear Repulsion	1724.66345824	Eh
Electronic Energy	-3766.84457799	Eh
One Electron Energy	-6244.41257440	Eh
Two Electron Energy	2477.56799641	Eh
Potential Energy	-4079.20004853	Eh
Kinetic Energy	2037.01892878	Eh
Virial Ratio	2.00253419
Dispersion correction	-0.017864113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38778	-8.98463	0.40315
y	-7.79207	7.96155	0.16948
z	12.21001	-11.46148	0.74853
μ [Debye]			2.20354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18111975	Eh
Final Single Point Energy	-2042.19898386
Nuclear Repulsion	1724.66345824	Eh
Dispersion correction	-0.017864113	Eh

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