molinate_CONF15_gas

Title:	molinate_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367306
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_CONF15_gas
S	1.911862	-0.554527	-0.260849
O	0.839756	1.793212	0.238926
N	-0.603799	0.267494	-0.610583
C	-2.650199	-1.259315	0.809933
C	-3.318004	0.104706	0.973861
C	-2.267946	-1.581160	-0.635580
C	-2.431982	1.313483	0.695915
C	-0.886632	-1.083669	-1.052663
C	-1.673748	1.253192	-0.625823
C	0.610967	0.678805	-0.171212
C	3.279449	0.403301	0.448289
C	4.524357	-0.467460	0.452403
H	-1.771447	-1.334817	1.458356
H	-3.349488	-2.020683	1.162839
H	-4.190069	0.138286	0.311309
H	-3.714091	0.188988	1.988949
H	-3.037963	-1.193855	-1.309039
H	-2.267079	-2.662442	-0.792629
H	-1.703483	1.446122	1.499118
H	-3.052192	2.214092	0.699473
H	-0.149528	-1.754263	-0.609517
H	-0.776777	-1.169036	-2.139316
H	-2.348014	1.015541	-1.452460
H	-1.242700	2.227952	-0.847547
H	3.429568	1.301478	-0.147848
H	3.012959	0.713318	1.457277
H	4.386073	-1.366900	1.051988
H	4.805926	-0.773356	-0.554882
H	5.360518	0.088364	0.876505

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	C10	1.794846
S1	C11	1.814003
O2	C10	1.209322
N3	C10	1.355684
N3	C8	1.449507
N3	C9	1.454862
C4	C5	1.527544
C4	H13	1.094695
C4	H14	1.092350
C4	C6	1.529447
C5	H15	1.095719
C5	H16	1.092882
C5	C7	1.524280
C6	H18	1.092628
C6	H17	1.093837
C6	C8	1.526265
C7	H20	1.093513
C7	C9	1.524974
C7	H19	1.092446
C8	H22	1.095523
C8	H21	1.090595
C9	H24	1.088633
C9	H23	1.092905
C11	H26	1.088662
C11	H25	1.088410
C11	C12	1.519223
C12	H29	1.089939
C12	H28	1.089714
C12	H27	1.089778

Total SCF energy

	Value	Units
Total Energy	-881.45239027	Eh
Nuclear Repulsion	861.04706629	Eh
Electronic Energy	-1742.49945656	Eh
One Electron Energy	-2914.72325824	Eh
Two Electron Energy	1172.22380168	Eh
Potential Energy	-1759.96038074	Eh
Kinetic Energy	878.50799047	Eh
Virial Ratio	2.00335159
Dispersion correction	-0.011425070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.39818	5.84136	-0.55681
y	-3.05822	2.39016	-0.66806
z	2.46801	-2.63015	-0.16213
μ [Debye]			2.24864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.45239027	Eh
Final Single Point Energy	-881.46381534
Nuclear Repulsion	861.04706629	Eh
Dispersion correction	-0.011425070	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License