dimepiperate_CONF5_gas

Title:	dimepiperate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368396
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
dimepiperate_CONF5_gas
S	0.029501	-1.614992	-0.464561
O	0.237770	-0.023039	1.631415
N	2.206585	-0.594755	0.668471
C	4.157662	1.096426	-0.597427
C	3.384315	0.037542	-1.379610
C	3.387163	1.545656	0.641978
C	2.957577	-1.102873	-0.463086
C	2.961505	0.346003	1.481207
C	-1.752752	-1.325996	-0.086058
C	0.853226	-0.610632	0.775948
C	-2.090203	0.153261	-0.161253
C	-2.476272	-2.066098	-1.219812
C	-2.117965	-1.993491	1.235276
C	-1.747284	0.890799	-1.293752
C	-2.796981	0.796190	0.846950
C	-2.104370	2.222451	-1.416570
C	-3.158313	2.131039	0.727254
C	-2.816594	2.850809	-0.404554
H	5.123182	0.679598	-0.289758
H	4.382767	1.951584	-1.237779
H	2.490390	0.477441	-1.831647
H	3.993739	-0.355967	-2.196577
H	3.998238	2.218643	1.247826
H	2.494186	2.105263	0.349756
H	2.384095	-1.852033	-1.006239
H	3.840722	-1.619670	-0.072405
H	3.843881	-0.174684	1.869023
H	2.359342	0.648889	2.333389
H	-3.552960	-1.954823	-1.086198
H	-2.241693	-3.131679	-1.208407
H	-2.222580	-1.672056	-2.202986
H	-1.822019	-3.041628	1.211244
H	-3.198987	-1.962336	1.388562
H	-1.633417	-1.521442	2.085241
H	-1.174805	0.422687	-2.085221
H	-3.064271	0.266662	1.750110
H	-1.823164	2.772442	-2.305500
H	-3.703839	2.609258	1.530399
H	-3.096848	3.891877	-0.497215

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	C10	1.796142
S1	C9	1.844779
O2	C10	1.206597
N3	C10	1.357713
N3	C7	1.450032
N3	C8	1.454465
C4	C5	1.526798
C4	H20	1.091796
C4	H19	1.095735
C4	C6	1.526958
C5	H21	1.094052
C5	C7	1.524030
C5	H22	1.092558
C6	H24	1.093600
C6	H23	1.092417
C6	C8	1.524683
C7	H26	1.095288
C7	H25	1.088640
C8	H28	1.086533
C8	H27	1.095492
C9	C11	1.519121
C9	C13	1.524747
C9	C12	1.535132
C11	C15	1.389016
C11	C14	1.394313
C12	H30	1.091155
C12	H29	1.090638
C12	H31	1.089156
C13	H32	1.089382
C13	H33	1.092280
C13	H34	1.086305
C14	H35	1.083182
C14	C16	1.384157
C15	H36	1.080528
C15	C17	1.388060
C16	C18	1.387902
C16	H37	1.082480
C17	C18	1.384135
C17	H38	1.082282
C18	H39	1.082105

Total SCF energy

	Value	Units
Total Energy	-1112.51244278	Eh
Nuclear Repulsion	1521.53514106	Eh
Electronic Energy	-2634.04758385	Eh
One Electron Energy	-4542.07998793	Eh
Two Electron Energy	1908.03240409	Eh
Potential Energy	-2221.04553158	Eh
Kinetic Energy	1108.53308880	Eh
Virial Ratio	2.00358975
Dispersion correction	-0.018876315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.72960	-5.95754	0.77206
y	0.75461	-0.81724	-0.06263
z	-2.26227	1.77955	-0.48271
μ [Debye]			2.31990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51244278	Eh
Final Single Point Energy	-1112.5313191
Nuclear Repulsion	1521.53514106	Eh
Dispersion correction	-0.018876315	Eh

Report data

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