Terbufos_CONF174_gas

Title:	Terbufos_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391838
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_CONF174_gas
S	2.984909	0.420931	0.556723
S	0.025529	0.620091	1.076596
S	-1.105563	-0.622669	-1.885742
P	-1.564751	0.258285	-0.243953
O	-2.559080	-0.493571	0.767361
O	-2.344726	1.625413	-0.484919
C	3.146785	-1.286651	-0.118327
C	4.447336	-1.790418	0.504430
C	1.983313	-2.174621	0.302138
C	3.273706	-1.248069	-1.636192
C	1.404901	0.989298	-0.074442
C	-2.361271	-1.877651	1.089263
C	-2.699210	2.522730	0.577462
C	-3.273766	-2.755560	0.266421
C	-1.868532	3.781129	0.498309
H	4.657854	-2.798591	0.142973
H	5.295721	-1.158551	0.237413
H	4.381576	-1.831999	1.592197
H	2.180713	-3.202818	-0.012191
H	1.047587	-1.868886	-0.166756
H	1.844381	-2.167993	1.382950
H	2.362656	-0.886274	-2.114853
H	4.101978	-0.613463	-1.950224
H	3.452313	-2.255664	-2.019453
H	1.474262	2.068255	-0.197694
H	1.176774	0.550231	-1.046534
H	-1.315012	-2.160687	0.942558
H	-2.575972	-1.969778	2.153882
H	-3.759452	2.741485	0.447687
H	-2.582940	2.048311	1.554584
H	-3.157003	-3.795059	0.574518
H	-4.318485	-2.479070	0.404933
H	-3.032692	-2.686014	-0.793193
H	-0.815864	3.567300	0.681289
H	-1.964370	4.259527	-0.475803
H	-2.201626	4.490563	1.256348

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	1.843294
S1	C11	1.793833
S2	C11	1.834085
S2	P4	2.098510
S3	P4	1.918959
P4	O6	1.592314
P4	O5	1.605221
O5	C12	1.434722
O6	C13	1.435092
C7	C10	1.523651
C7	C9	1.522809
C7	C8	1.527429
C8	H18	1.090546
C8	H16	1.091504
C8	H17	1.091014
C9	H21	1.089725
C9	H20	1.090375
C9	H19	1.093142
C10	H23	1.089668
C10	H22	1.090882
C10	H24	1.092720
C11	H25	1.088187
C11	H26	1.090772
C12	H27	1.093750
C12	H28	1.089953
C12	C14	1.510113
C13	H30	1.092410
C13	H29	1.090325
C13	C15	1.509920
C14	H31	1.090466
C14	H33	1.088915
C14	H32	1.089527
C15	H35	1.089469
C15	H36	1.090354
C15	H34	1.089640

Total SCF energy

	Value	Units
Total Energy	-2042.18072297	Eh
Nuclear Repulsion	1708.20117914	Eh
Electronic Energy	-3750.38190211	Eh
One Electron Energy	-6211.05117298	Eh
Two Electron Energy	2460.66927087	Eh
Potential Energy	-4079.18239828	Eh
Kinetic Energy	2037.00167530	Eh
Virial Ratio	2.00254249
Dispersion correction	-0.018262584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.84272	-8.05849	-0.21577
y	-8.65373	8.57212	-0.08161
z	2.11695	-1.33948	0.77747
μ [Debye]			2.06132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18072297	Eh
Final Single Point Energy	-2042.19898556
Nuclear Repulsion	1708.20117914	Eh
Dispersion correction	-0.018262584	Eh

Report data

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