eptc_CONF17_gas

Title:	eptc_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368204
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_gas
S	-1.759960	-0.914917	0.598937
O	-0.815659	1.540007	0.433948
N	0.770557	-0.052547	0.651657
C	1.816015	0.960483	0.622408
C	1.175101	-1.435062	0.814206
C	2.156429	1.486221	-0.767677
C	1.831032	-2.043289	-0.420712
C	-0.509410	0.375117	0.546463
C	3.247500	2.545182	-0.703504
C	0.933023	-2.060906	-1.647562
C	-3.248287	0.095324	0.378588
C	-3.510363	0.477551	-1.065484
H	2.706315	0.515908	1.075079
H	1.523578	1.794881	1.263401
H	0.314479	-2.037856	1.105563
H	1.867575	-1.487437	1.659701
H	2.478085	0.662284	-1.409521
H	1.258893	1.907839	-1.221945
H	2.760619	-1.511577	-0.643804
H	2.129275	-3.063208	-0.163371
H	4.167344	2.149234	-0.268412
H	3.491928	2.921322	-1.696558
H	2.936260	3.398027	-0.098140
H	0.018180	-2.624734	-1.464114
H	0.638165	-1.054356	-1.945025
H	1.443024	-2.517820	-2.495624
H	-4.054064	-0.525868	0.772178
H	-3.168765	0.973006	1.017697
H	-2.714587	1.110879	-1.451563
H	-3.588601	-0.404563	-1.700350
H	-4.446880	1.032721	-1.142986

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	1.812252
S1	C8	1.797447
O2	C8	1.209718
N3	C5	1.449630
N3	C8	1.353617
N3	C4	1.456045
C4	H14	1.092068
C4	C6	1.524670
C4	H13	1.093248
C5	C7	1.524863
C5	H16	1.094132
C5	H15	1.090376
C6	C9	1.521825
C6	H18	1.090730
C6	H17	1.092840
C7	H20	1.093347
C7	H19	1.093901
C7	C10	1.520491
C9	H23	1.091183
C9	H21	1.091876
C9	H22	1.089671
C10	H24	1.090180
C10	H25	1.090215
C10	H26	1.089991
C11	H28	1.088627
C11	C12	1.516616
C11	H27	1.090903
C12	H29	1.087851
C12	H31	1.091460
C12	H30	1.089633

Total SCF energy

	Value	Units
Total Energy	-882.66122855	Eh
Nuclear Repulsion	881.20833068	Eh
Electronic Energy	-1763.86955923	Eh
One Electron Energy	-2956.22080355	Eh
Two Electron Energy	1192.35124432	Eh
Potential Energy	-1762.33387272	Eh
Kinetic Energy	879.67264417	Eh
Virial Ratio	2.00339738
Dispersion correction	-0.013109205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.39877	-8.83586	0.56290
y	1.15171	-1.76453	-0.61282
z	-8.21885	8.16181	-0.05704
μ [Debye]			2.12001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66122855	Eh
Final Single Point Energy	-882.67433775
Nuclear Repulsion	881.20833068	Eh
Dispersion correction	-0.013109205	Eh

Report data

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