molinate_CONF2_gas

Title:	molinate_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367304
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF2_gas
S	1.767878	-0.794468	-0.604489
O	1.207195	1.703875	0.019958
N	-0.574302	0.472004	-0.658222
C	-2.739423	-1.285063	0.811428
C	-2.751428	0.170053	1.276962
C	-1.498269	-1.722836	0.042218
C	-2.834417	1.175779	0.127292
C	-1.109506	-0.798702	-1.108626
C	-1.489065	1.586967	-0.462904
C	0.735577	0.660117	-0.366930
C	3.356627	-0.137859	-0.031462
C	3.487649	-0.105089	1.479153
H	-2.858422	-1.940510	1.677697
H	-3.625471	-1.450534	0.188685
H	-3.620289	0.307736	1.924449
H	-1.875959	0.379979	1.899611
H	-1.664504	-2.726677	-0.358275
H	-0.643328	-1.804767	0.717883
H	-3.314593	2.095809	0.469008
H	-3.495059	0.779172	-0.649732
H	-0.383807	-1.290940	-1.758863
H	-1.972091	-0.595055	-1.747960
H	-1.649163	2.111658	-1.411096
H	-1.003039	2.293591	0.206159
H	4.097202	-0.805997	-0.473791
H	3.502195	0.848805	-0.467772
H	4.482595	0.242803	1.762059
H	2.760337	0.573651	1.918690
H	3.342268	-1.094867	1.910490

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	C11	1.812076
S1	C10	1.799416
O2	C10	1.208940
N3	C8	1.450517
N3	C10	1.354998
N3	C9	1.455364
C4	H14	1.095569
C4	C5	1.527818
C4	H13	1.092792
C4	C6	1.524399
C5	H15	1.092298
C5	C7	1.529743
C5	H16	1.094626
C6	C8	1.526303
C6	H17	1.093492
C6	H18	1.092776
C7	H19	1.092609
C7	H20	1.094309
C7	C9	1.525575
C8	H21	1.091671
C8	H22	1.092828
C9	H23	1.095445
C9	H24	1.087743
C11	C12	1.516640
C11	H25	1.091107
C11	H26	1.088606
C12	H27	1.091321
C12	H29	1.089425
C12	H28	1.087595

Total SCF energy

	Value	Units
Total Energy	-881.45310056	Eh
Nuclear Repulsion	873.26259260	Eh
Electronic Energy	-1754.71569317	Eh
One Electron Energy	-2939.16109461	Eh
Two Electron Energy	1184.44540144	Eh
Potential Energy	-1759.96378445	Eh
Kinetic Energy	878.51068388	Eh
Virial Ratio	2.00334932
Dispersion correction	-0.011926970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62135	6.87229	-0.74906
y	-1.96709	1.41187	-0.55522
z	5.56465	-5.62588	-0.06122
μ [Debye]			2.37506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.45310056	Eh
Final Single Point Energy	-881.46502753
Nuclear Repulsion	873.2625926	Eh
Dispersion correction	-0.011926970	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License