molinate_CONF6_water

Title:	molinate_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367276
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_CONF6_water
S	1.902846	-0.848163	0.433000
O	1.000869	1.624450	0.417492
N	-0.574192	0.048375	0.812606
C	-2.435247	-0.907458	-1.231144
C	-3.028412	0.495171	-1.119256
C	-2.300420	-1.613741	0.118045
C	-2.149582	1.524614	-0.419778
C	-0.989347	-1.347779	0.848948
C	-1.605955	1.074965	0.930786
C	0.677577	0.451403	0.539070
C	3.372534	0.105359	-0.036005
C	3.421902	0.473707	-1.504636
H	-3.093561	-1.501198	-1.869078
H	-1.466994	-0.875802	-1.741995
H	-3.269377	0.866736	-2.118473
H	-3.982075	0.418293	-0.586369
H	-2.355039	-2.696192	-0.015948
H	-3.152088	-1.352596	0.751387
H	-2.729510	2.437931	-0.263066
H	-1.312996	1.803305	-1.065303
H	-1.069311	-1.689176	1.884496
H	-0.218293	-1.954376	0.375846
H	-1.196296	1.924355	1.475103
H	-2.405045	0.671979	1.554900
H	3.450839	0.978117	0.608986
H	4.203270	-0.553619	0.220230
H	4.343236	1.019178	-1.715369
H	3.409082	-0.414413	-2.135456
H	2.586623	1.108984	-1.793986

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	1.813602
S1	C10	1.789248
O2	C10	1.222840
N3	C8	1.457025
N3	C10	1.343197
N3	C9	1.460270
C4	C5	1.527001
C4	H14	1.095210
C4	H13	1.092183
C4	C6	1.528831
C5	C7	1.523602
C5	H15	1.092959
C5	H16	1.095149
C6	H17	1.092079
C6	H18	1.093004
C6	C8	1.524424
C7	H19	1.093171
C7	H20	1.092816
C7	C9	1.523725
C8	H21	1.093300
C8	H22	1.089178
C9	H23	1.088836
C9	H24	1.091082
C11	C12	1.514924
C11	H25	1.088049
C11	H26	1.090885
C12	H27	1.091239
C12	H29	1.088573
C12	H28	1.089429

Solvation input


CPCM Dielectric	-0.01956720Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-881.46113300	Eh
Nuclear Repulsion	871.66490344	Eh
Electronic Energy	-1753.12603644	Eh
One Electron Energy	-2936.34145885	Eh
Two Electron Energy	1183.21542241	Eh
Potential Energy	-1759.95596903	Eh
Kinetic Energy	878.49483603	Eh
Virial Ratio	2.00337657
Dispersion correction	-0.012035935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.80350	6.80865	-0.99485
y	-0.00517	-1.15168	-1.15686
z	-6.28924	6.21785	-0.07139
μ [Debye]			3.88250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.461133	Eh
Final Single Point Energy	-881.47316894
CPCM Dielectric	-0.0195672	Eh
Nuclear Repulsion	871.66490344	Eh
Dispersion correction	-0.012035935	Eh

Report data

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