eptc_CONF36_water

Title:	eptc_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368142
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_CONF36_water
S	-1.326997	1.310368	0.083742
O	-1.205106	-1.315146	0.132370
N	0.626611	-0.308244	-0.742728
C	1.323643	0.886819	-1.203041
C	1.298923	-1.590501	-0.951468
C	2.501773	1.334532	-0.346942
C	2.198974	-2.061585	0.186804
C	-0.595496	-0.303240	-0.182385
C	2.158556	1.620826	1.105419
C	1.503284	-2.335454	1.510512
C	-2.989629	0.843114	0.637119
C	-3.914937	0.420855	-0.486368
H	0.611752	1.706582	-1.300685
H	1.677027	0.685366	-2.217034
H	1.900376	-1.483532	-1.855833
H	0.550191	-2.351776	-1.169901
H	3.305768	0.597156	-0.403332
H	2.897070	2.239325	-0.816564
H	2.677323	-2.980470	-0.163281
H	3.008613	-1.346173	0.341183
H	1.414692	2.414625	1.192975
H	1.762899	0.738823	1.612164
H	3.045520	1.938525	1.655499
H	2.223414	-2.698103	2.245952
H	1.044512	-1.438478	1.928965
H	0.727405	-3.096132	1.411235
H	-2.908418	0.079854	1.409956
H	-3.364918	1.745593	1.122612
H	-3.558267	-0.475694	-0.991560
H	-4.906224	0.203903	-0.084646
H	-4.021494	1.210397	-1.229909

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	1.813532
S1	C8	1.791549
O2	C8	1.222558
N3	C5	1.462791
N3	C8	1.344453
N3	C4	1.458053
C4	H14	1.092541
C4	C6	1.523595
C4	H13	1.090108
C5	C7	1.525672
C5	H15	1.091359
C5	H16	1.089886
C6	C9	1.519577
C6	H18	1.093369
C6	H17	1.092388
C7	C10	1.520260
C7	H20	1.091404
C7	H19	1.093493
C9	H22	1.091451
C9	H23	1.090975
C9	H21	1.091383
C10	H24	1.091317
C10	H26	1.091089
C10	H25	1.090936
C11	H27	1.089237
C11	H28	1.091336
C11	C12	1.515494
C12	H30	1.091375
C12	H31	1.089763
C12	H29	1.089143

Solvation input


CPCM Dielectric	-0.02017317Eh
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	-882.66507223	Eh
Nuclear Repulsion	891.49076862	Eh
Electronic Energy	-1774.15584085	Eh
One Electron Energy	-2977.26792898	Eh
Two Electron Energy	1203.11208813	Eh
Potential Energy	-1762.30086133	Eh
Kinetic Energy	879.63578910	Eh
Virial Ratio	2.00344379
Dispersion correction	-0.013966183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.89700	-6.76392	1.13308
y	-2.23536	3.04258	0.80722
z	2.48439	-3.09904	-0.61464
μ [Debye]			3.86592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66507223	Eh
Final Single Point Energy	-882.67903841
CPCM Dielectric	-0.02017317	Eh
Nuclear Repulsion	891.49076862	Eh
Dispersion correction	-0.013966183	Eh

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