eptc_CONF31_water

Title:	eptc_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368145
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_CONF31_water
S	-1.742175	-0.509566	0.270549
O	-0.718935	1.768058	-0.559672
N	0.799371	0.152547	-0.098046
C	1.919362	1.010169	-0.469647
C	1.125169	-1.190670	0.357693
C	2.431099	1.859698	0.684779
C	1.199430	-2.212021	-0.767531
C	-0.449142	0.634643	-0.187046
C	3.627786	2.699570	0.268282
C	1.593349	-3.584259	-0.246426
C	-3.211996	0.527044	0.021169
C	-4.432537	-0.270284	0.443736
H	1.633597	1.642287	-1.310528
H	2.717105	0.359762	-0.833833
H	0.412432	-1.511465	1.120490
H	2.088065	-1.133153	0.869910
H	1.628663	2.506926	1.045276
H	2.707747	1.208078	1.517628
H	0.233372	-2.267630	-1.274793
H	1.925866	-1.874526	-1.511682
H	3.367907	3.391810	-0.533942
H	4.004488	3.290083	1.103383
H	4.447910	2.074047	-0.088253
H	1.650372	-4.311022	-1.056745
H	2.568687	-3.559575	0.242574
H	0.868822	-3.957501	0.479349
H	-3.120553	1.431988	0.618445
H	-3.280497	0.809484	-1.027689
H	-5.327726	0.330568	0.282517
H	-4.542008	-1.187027	-0.135151
H	-4.396201	-0.535103	1.499814

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	1.815799
S1	C8	1.786209
O2	C8	1.223220
N3	C8	1.341314
N3	C5	1.455361
N3	C4	1.458761
C4	H14	1.091813
C4	H13	1.090099
C4	C6	1.521931
C5	C7	1.521447
C5	H15	1.092137
C5	H16	1.092174
C6	H18	1.093060
C6	C9	1.520169
C6	H17	1.092138
C7	H20	1.093331
C7	C10	1.519789
C7	H19	1.092554
C9	H22	1.089956
C9	H21	1.091007
C9	H23	1.091329
C10	H25	1.091336
C10	H24	1.089978
C10	H26	1.091329
C11	C12	1.517898
C11	H27	1.088129
C11	H28	1.088379
C12	H29	1.090128
C12	H31	1.089381
C12	H30	1.089730

Solvation input


CPCM Dielectric	-0.02123172Eh
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	-882.66847769	Eh
Nuclear Repulsion	853.93030241	Eh
Electronic Energy	-1736.59878009	Eh
One Electron Energy	-2901.90325019	Eh
Two Electron Energy	1165.30447010	Eh
Potential Energy	-1762.32070482	Eh
Kinetic Energy	879.65222713	Eh
Virial Ratio	2.00342891
Dispersion correction	-0.011203066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11692	-8.31442	0.80250
y	-3.46548	2.26569	-1.19979
z	0.86931	-0.48947	0.37984
μ [Debye]			3.79382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66847769	Eh
Final Single Point Energy	-882.67968075
CPCM Dielectric	-0.02123172	Eh
Nuclear Repulsion	853.93030241	Eh
Dispersion correction	-0.011203066	Eh

Report data

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