eptc_CONF7_water

Title:	eptc_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368135
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF7_water
S	-1.376089	1.072399	-0.859423
O	-1.229260	-1.074301	0.658385
N	0.761687	-0.323798	-0.106812
C	1.580503	0.639456	-0.828763
C	1.468247	-1.462215	0.471696
C	2.318151	1.615807	0.078792
C	1.517162	-2.665001	-0.460676
C	-0.572684	-0.264228	0.019898
C	1.414001	2.518499	0.902260
C	2.267840	-3.827332	0.169196
C	-3.089369	0.853211	-0.308152
C	-3.358021	1.432687	1.066000
H	0.974219	1.184221	-1.552902
H	2.303570	0.074393	-1.420995
H	1.010151	-1.734201	1.422300
H	2.482956	-1.135151	0.703794
H	2.990022	1.061758	0.739698
H	2.960837	2.224073	-0.562193
H	0.499915	-2.973934	-0.712348
H	2.000049	-2.376055	-1.398166
H	0.770408	1.950580	1.574981
H	2.008825	3.193555	1.518248
H	0.771413	3.129218	0.267861
H	1.788663	-4.154595	1.093245
H	2.302766	-4.683282	-0.504648
H	3.296973	-3.554645	0.408863
H	-3.679111	1.371722	-1.065161
H	-3.353061	-0.200974	-0.367942
H	-2.758284	0.946925	1.834134
H	-3.144324	2.500620	1.092211
H	-4.408629	1.295682	1.326847

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	1.813083
S1	C8	1.790318
O2	C8	1.222692
N3	C8	1.341697
N3	C4	1.455861
N3	C5	1.459415
C4	C6	1.523497
C4	H14	1.092182
C4	H13	1.090287
C5	H15	1.089714
C5	H16	1.091089
C5	C7	1.522631
C6	H17	1.093242
C6	C9	1.520013
C6	H18	1.092655
C7	C10	1.520286
C7	H20	1.093415
C7	H19	1.092506
C9	H22	1.090393
C9	H23	1.090119
C9	H21	1.090549
C10	H24	1.091136
C10	H26	1.091290
C10	H25	1.089925
C11	H28	1.088308
C11	C12	1.515342
C11	H27	1.090739
C12	H30	1.089419
C12	H31	1.091141
C12	H29	1.088889

Solvation input


CPCM Dielectric	-0.02019885Eh
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	-882.66726253	Eh
Nuclear Repulsion	874.21460642	Eh
Electronic Energy	-1756.88186895	Eh
One Electron Energy	-2942.61137461	Eh
Two Electron Energy	1185.72950567	Eh
Potential Energy	-1762.32259397	Eh
Kinetic Energy	879.65533145	Eh
Virial Ratio	2.00342399
Dispersion correction	-0.012550356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.45229	-7.19117	1.26113
y	-1.51524	2.18411	0.66887
z	4.23031	-4.76879	-0.53848
μ [Debye]			3.87805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66726253	Eh
Final Single Point Energy	-882.67981288
CPCM Dielectric	-0.02019885	Eh
Nuclear Repulsion	874.21460642	Eh
Dispersion correction	-0.012550356	Eh

Report data

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