molinate_CONF7_water

Title:	molinate_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367275
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF7_water
S	1.732121	1.251429	0.007343
O	1.284884	-1.194983	-0.862947
N	-0.550487	0.124581	-0.758106
C	-2.968573	-1.355449	0.654408
C	-2.651470	-0.009174	1.301104
C	-1.879920	-1.917009	-0.251143
C	-2.572001	1.141212	0.297210
C	-1.381295	-0.941184	-1.310085
C	-1.197858	1.356646	-0.324638
C	0.757716	-0.127008	-0.587343
C	3.369767	0.483913	0.137243
C	3.561492	-0.344811	1.390465
H	-3.185440	-2.088988	1.434933
H	-3.891589	-1.245638	0.075528
H	-3.442088	0.213924	2.020891
H	-1.724144	-0.071671	1.880578
H	-2.266199	-2.802571	-0.762288
H	-1.030381	-2.256673	0.346863
H	-2.826563	2.083848	0.786536
H	-3.327891	1.000462	-0.479728
H	-0.810190	-1.470364	-2.070861
H	-2.219217	-0.475033	-1.831043
H	-1.280512	2.055350	-1.161847
H	-0.569580	1.834429	0.426636
H	3.565362	-0.088713	-0.767054
H	4.056459	1.331550	0.130877
H	3.428524	0.259158	2.287374
H	2.864800	-1.180286	1.436017
H	4.573251	-0.753086	1.410070

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	1.813240
S1	C10	1.789750
O2	C10	1.222471
N3	C9	1.457727
N3	C10	1.343076
N3	C8	1.459718
C4	C6	1.523331
C4	H13	1.092854
C4	H14	1.095043
C4	C5	1.526835
C5	H16	1.095276
C5	H15	1.092219
C5	C7	1.528891
C6	C8	1.523883
C6	H17	1.093024
C6	H18	1.093023
C7	C9	1.523606
C7	H19	1.092156
C7	H20	1.093075
C8	H22	1.091241
C8	H21	1.088564
C9	H24	1.089689
C9	H23	1.093589
C11	H25	1.088077
C11	H26	1.090906
C11	C12	1.514631
C12	H29	1.091205
C12	H28	1.088794
C12	H27	1.089452

Solvation input


CPCM Dielectric	-0.01958009Eh
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	-881.46114058	Eh
Nuclear Repulsion	869.27235675	Eh
Electronic Energy	-1750.73349734	Eh
One Electron Energy	-2931.54798207	Eh
Two Electron Energy	1180.81448473	Eh
Potential Energy	-1759.95591506	Eh
Kinetic Energy	878.49477448	Eh
Virial Ratio	2.00337665
Dispersion correction	-0.011915547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.67312	6.49477	-1.17835
y	-3.35313	4.24797	0.89484
z	5.10658	-4.73604	0.37054
μ [Debye]			3.87701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46114058	Eh
Final Single Point Energy	-881.47305613
CPCM Dielectric	-0.01958009	Eh
Nuclear Repulsion	869.27235675	Eh
Dispersion correction	-0.011915547	Eh

Report data

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