molinate_CONF4_water

Title:	molinate_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367277
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_CONF4_water
S	1.700452	-0.761431	-0.607533
O	1.001407	1.691377	0.065620
N	-0.630856	0.451346	-0.904337
C	-1.997659	-1.066168	1.141317
C	-3.003967	0.065547	0.915815
C	-1.503776	-1.778393	-0.116368
C	-2.357746	1.416617	0.618982
C	-1.148505	-0.855870	-1.284437
C	-1.629307	1.500116	-0.712374
C	0.609185	0.642696	-0.423584
C	3.228765	-0.108010	0.117142
C	3.255984	-0.156843	1.631034
H	-1.143054	-0.670092	1.699531
H	-2.443645	-1.822729	1.790920
H	-3.706397	-0.202466	0.119071
H	-3.607713	0.179619	1.818974
H	-2.274013	-2.464592	-0.476913
H	-0.646446	-2.399097	0.149831
H	-1.666440	1.664978	1.429641
H	-3.123199	2.197248	0.617602
H	-0.453373	-1.351304	-1.965465
H	-2.039280	-0.659455	-1.879549
H	-2.343379	1.408074	-1.532299
H	-1.155552	2.473679	-0.824317
H	4.011755	-0.742641	-0.300054
H	3.400590	0.897189	-0.263866
H	3.137064	-1.176644	1.995499
H	4.214539	0.217745	1.993648
H	2.471193	0.455596	2.071829

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	1.813244
S1	C10	1.787812
O2	C10	1.221839
N3	C8	1.456451
N3	C10	1.343667
N3	C9	1.460710
C4	H14	1.092370
C4	C5	1.531106
C4	C6	1.527402
C4	H13	1.094910
C5	H16	1.092345
C5	H15	1.095463
C5	C7	1.526795
C6	C8	1.530246
C6	H17	1.092761
C6	H18	1.091398
C7	H20	1.093300
C7	H19	1.093963
C7	C9	1.519903
C8	H21	1.091999
C8	H22	1.089136
C9	H24	1.088485
C9	H23	1.091168
C11	H26	1.088630
C11	H25	1.090817
C11	C12	1.514924
C12	H27	1.089482
C12	H28	1.091161
C12	H29	1.088705

Solvation input


CPCM Dielectric	-0.01939091Eh
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	-881.46098986	Eh
Nuclear Repulsion	882.83894965	Eh
Electronic Energy	-1764.29993951	Eh
One Electron Energy	-2958.72106581	Eh
Two Electron Energy	1194.42112630	Eh
Potential Energy	-1759.95886425	Eh
Kinetic Energy	878.49787439	Eh
Virial Ratio	2.00337293
Dispersion correction	-0.012555437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.92091	5.90281	-1.01810
y	-2.06649	1.01815	-1.04834
z	6.22335	-6.51628	-0.29293
μ [Debye]			3.78834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46098986	Eh
Final Single Point Energy	-881.4735453
CPCM Dielectric	-0.01939091	Eh
Nuclear Repulsion	882.83894965	Eh
Dispersion correction	-0.012555437	Eh

Report data

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