Terbufos_CONF532_gas

Title:	Terbufos_CONF532_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391610
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_CONF532_gas
S	2.476089	-1.893354	0.589956
S	0.135839	-0.741444	-0.905199
S	-2.491818	1.079092	-1.847517
P	-1.414199	0.529171	-0.359551
O	-2.181576	-0.207982	0.851226
O	-0.632453	1.672807	0.450473
C	3.588277	-0.451412	0.276311
C	4.959164	-0.960371	0.719782
C	3.622039	-0.103684	-1.207968
C	3.182367	0.757450	1.106630
C	0.829996	-1.198224	0.732196
C	-3.342103	-1.015196	0.624635
C	-1.165317	2.998170	0.578526
C	-3.028483	-2.334868	-0.044726
C	-2.374258	3.066263	1.484200
H	4.979079	-1.187756	1.785617
H	5.250597	-1.860417	0.175529
H	5.715283	-0.198700	0.519339
H	2.656870	0.253243	-1.562492
H	3.903376	-0.967366	-1.809890
H	4.357318	0.685394	-1.386650
H	3.940182	1.537473	1.004196
H	2.236991	1.186768	0.773000
H	3.100014	0.510618	2.165945
H	0.212292	-1.981839	1.167795
H	0.814193	-0.342374	1.402997
H	-3.767117	-1.175011	1.615325
H	-4.066222	-0.450157	0.032915
H	-0.343202	3.587601	0.982827
H	-1.404361	3.386902	-0.413991
H	-3.934513	-2.940306	-0.084543
H	-2.677258	-2.196810	-1.066415
H	-2.275504	-2.898057	0.506653
H	-2.651622	4.109887	1.635758
H	-3.233027	2.558858	1.045985
H	-2.169122	2.625810	2.459049

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	1.847845
S1	C11	1.792501
S2	C11	1.836182
S2	P4	2.077213
S3	P4	1.917738
P4	O5	1.611907
P4	O6	1.604733
O5	C12	1.431699
O6	C13	1.434200
C7	C8	1.528083
C7	C9	1.524841
C7	C10	1.521690
C8	H16	1.090002
C8	H17	1.091434
C8	H18	1.091804
C9	H21	1.093255
C9	H19	1.088410
C9	H20	1.089682
C10	H23	1.090577
C10	H22	1.092343
C10	H24	1.090805
C11	H26	1.087521
C11	H25	1.088741
C12	H28	1.092589
C12	H27	1.089791
C12	C14	1.512592
C13	H30	1.092403
C13	H29	1.089386
C13	C15	1.512091
C14	H32	1.089159
C14	H31	1.090427
C14	H33	1.090036
C15	H35	1.089484
C15	H36	1.089225
C15	H34	1.090436

Total SCF energy

	Value	Units
Total Energy	-2042.17967538	Eh
Nuclear Repulsion	1701.45334689	Eh
Electronic Energy	-3743.63302227	Eh
One Electron Energy	-6197.56208937	Eh
Two Electron Energy	2453.92906710	Eh
Potential Energy	-4079.17916234	Eh
Kinetic Energy	2036.99948696	Eh
Virial Ratio	2.00254305
Dispersion correction	-0.018093464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.13418	-11.00217	0.13201
y	3.35854	-2.98457	0.37397
z	10.50160	-9.27157	1.23003
μ [Debye]			3.28498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17967538	Eh
Final Single Point Energy	-2042.19776884
Nuclear Repulsion	1701.45334689	Eh
Dispersion correction	-0.018093464	Eh

Report data

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