eptc_CONF45_water

Title:	eptc_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368138
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_CONF45_water
S	-1.465477	0.766226	0.472300
O	-0.850981	-1.068588	-1.304926
N	0.910392	-0.242298	-0.131287
C	1.425018	0.654660	0.895891
C	1.854719	-1.183904	-0.725697
C	1.684873	2.080384	0.422787
C	2.151039	-2.381910	0.169886
C	-0.391028	-0.322676	-0.452078
C	2.708921	2.189485	-0.695987
C	0.933223	-3.222663	0.520823
C	-3.071665	0.377894	-0.280471
C	-4.128542	1.219777	0.409228
H	2.356031	0.221033	1.263545
H	0.754026	0.660444	1.758477
H	2.780381	-0.645093	-0.930680
H	1.470541	-1.515503	-1.689020
H	0.746662	2.546542	0.113310
H	2.031443	2.644206	1.292455
H	2.889144	-2.997370	-0.350650
H	2.637954	-2.040619	1.087606
H	2.370518	1.699977	-1.609921
H	2.897949	3.234569	-0.943481
H	3.662907	1.741485	-0.411707
H	0.434796	-3.604699	-0.371223
H	1.222038	-4.080761	1.128488
H	0.200282	-2.655921	1.097808
H	-3.033663	0.602757	-1.345491
H	-3.283109	-0.683242	-0.158205
H	-5.102645	1.009280	-0.030576
H	-4.191410	0.997735	1.474333
H	-3.937586	2.286577	0.293948

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	1.815849
S1	C8	1.787351
O2	C8	1.222821
N3	C8	1.342781
N3	C5	1.460034
N3	C4	1.457556
C4	H13	1.090865
C4	C6	1.524481
C4	H14	1.092849
C5	H15	1.090498
C5	H16	1.088826
C5	C7	1.524826
C6	H18	1.092853
C6	C9	1.520603
C6	H17	1.092391
C7	C10	1.520887
C7	H19	1.092954
C7	H20	1.093515
C9	H23	1.091608
C9	H22	1.090498
C9	H21	1.090601
C10	H25	1.090414
C10	H26	1.091472
C10	H24	1.090929
C11	H27	1.089163
C11	H28	1.088883
C11	C12	1.517050
C12	H30	1.089818
C12	H31	1.089870
C12	H29	1.089318

Solvation input


CPCM Dielectric	-0.02091965Eh
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	-882.66543400	Eh
Nuclear Repulsion	877.57519983	Eh
Electronic Energy	-1760.24063383	Eh
One Electron Energy	-2949.32647839	Eh
Two Electron Energy	1189.08584456	Eh
Potential Energy	-1762.31593689	Eh
Kinetic Energy	879.65050290	Eh
Virial Ratio	2.00342742
Dispersion correction	-0.012598999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.78246	-5.78850	0.99397
y	-0.24503	0.90670	0.66166
z	1.78780	-0.84783	0.93997
μ [Debye]			3.86263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.665434	Eh
Final Single Point Energy	-882.678033
CPCM Dielectric	-0.02091965	Eh
Nuclear Repulsion	877.57519983	Eh
Dispersion correction	-0.012598999	Eh

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