eptc_CONF17_water

Title:	eptc_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368152
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_CONF17_water
S	-1.748017	-0.889150	0.663566
O	-0.798249	1.559571	0.456108
N	0.777068	-0.038162	0.721862
C	1.842011	0.958874	0.645091
C	1.182020	-1.432386	0.832595
C	2.147528	1.476622	-0.755317
C	1.798569	-2.006398	-0.435165
C	-0.490111	0.383193	0.586478
C	3.248671	2.524769	-0.711433
C	0.869719	-1.999889	-1.637373
C	-3.241025	0.093551	0.360577
C	-3.464937	0.418703	-1.102046
H	2.736095	0.494147	1.063338
H	1.597006	1.795729	1.302571
H	0.332219	-2.041883	1.139831
H	1.901620	-1.500478	1.651076
H	2.452379	0.649557	-1.399811
H	1.249742	1.907515	-1.201382
H	2.722020	-1.471004	-0.670419
H	2.098915	-3.031663	-0.205444
H	4.173616	2.113901	-0.302796
H	3.470410	2.905456	-1.708469
H	2.962279	3.375737	-0.090871
H	-0.025158	-2.595163	-1.452976
H	0.545977	-0.990999	-1.897721
H	1.369536	-2.415995	-2.512557
H	-4.048736	-0.533250	0.741193
H	-3.217058	0.987203	0.981928
H	-2.654623	1.018830	-1.512775
H	-3.551804	-0.489172	-1.698090
H	-4.390910	0.984055	-1.218332

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	1.812892
S1	C8	1.790845
O2	C8	1.223033
N3	C5	1.456059
N3	C8	1.342241
N3	C4	1.460848
C4	H14	1.092078
C4	C6	1.523990
C4	H13	1.091003
C5	C7	1.522116
C5	H16	1.091958
C5	H15	1.089974
C6	C9	1.520873
C6	H18	1.091175
C6	H17	1.091945
C7	H20	1.092771
C7	H19	1.093048
C7	C10	1.519246
C9	H23	1.091450
C9	H21	1.091476
C9	H22	1.090033
C10	H24	1.090485
C10	H25	1.091077
C10	H26	1.090371
C11	H28	1.088699
C11	C12	1.514967
C11	H27	1.090938
C12	H29	1.088788
C12	H31	1.091133
C12	H30	1.089519

Solvation input


CPCM Dielectric	-0.01999303Eh
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	-882.66731121	Eh
Nuclear Repulsion	882.75130804	Eh
Electronic Energy	-1765.41861925	Eh
One Electron Energy	-2959.68551427	Eh
Two Electron Energy	1194.26689502	Eh
Potential Energy	-1762.32256794	Eh
Kinetic Energy	879.65525672	Eh
Virial Ratio	2.00342413
Dispersion correction	-0.013253437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.29484	-8.37208	0.92276
y	0.94239	-2.14369	-1.20130
z	-8.72617	8.66188	-0.06429
μ [Debye]			3.85377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66731121	Eh
Final Single Point Energy	-882.68056465
CPCM Dielectric	-0.01999303	Eh
Nuclear Repulsion	882.75130804	Eh
Dispersion correction	-0.013253437	Eh

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