dimepiperate_CONF19_water

Title:	dimepiperate_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368371
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_CONF19_water
S	0.076827	-1.295211	-0.622950
O	0.303154	0.491344	1.303436
N	2.023506	0.447900	-0.168262
C	4.811212	-0.164776	0.251165
C	3.989212	0.585402	1.292946
C	3.917928	-1.041796	-0.618821
C	2.846888	1.347043	0.636603
C	2.783506	-0.222359	-1.215069
C	-1.667475	-1.305633	-0.006602
C	0.846003	0.015290	0.319590
C	-2.262379	0.090973	-0.060874
C	-2.386318	-2.199684	-1.025435
C	-1.739637	-1.974153	1.360701
C	-2.990061	0.617886	1.001719
C	-2.134744	0.863305	-1.216576
C	-3.561409	1.882766	0.919562
C	-2.699542	2.125802	-1.299619
C	-3.414050	2.645860	-0.227484
H	5.331423	0.558595	-0.384959
H	5.581578	-0.767867	0.734702
H	3.579069	-0.116254	2.025237
H	4.615157	1.291049	1.842857
H	4.492467	-1.493768	-1.429628
H	3.498884	-1.859956	-0.025810
H	2.229866	1.852092	1.374004
H	3.245314	2.115910	-0.030731
H	3.190053	0.550615	-1.872561
H	2.132247	-0.835431	-1.834774
H	-2.341806	-1.797899	-2.037413
H	-3.436887	-2.284249	-0.742857
H	-1.964641	-3.206109	-1.036942
H	-2.780139	-2.124354	1.655182
H	-1.246112	-1.399849	2.140829
H	-1.272820	-2.957436	1.315322
H	-3.114863	0.053349	1.915461
H	-1.573151	0.483368	-2.061125
H	-4.116762	2.271406	1.763492
H	-2.577998	2.707092	-2.204544
H	-3.851445	3.633695	-0.288867

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	1.788135
S1	C9	1.850022
O2	C10	1.220355
N3	C10	1.345981
N3	C7	1.460898
N3	C8	1.456932
C4	C6	1.524466
C4	H20	1.091325
C4	H19	1.094778
C4	C5	1.524388
C5	C7	1.521771
C5	H22	1.091855
C5	H21	1.093978
C6	H24	1.093913
C6	C8	1.521152
C6	H23	1.091688
C7	H25	1.086071
C7	H26	1.093268
C8	H28	1.088131
C8	H27	1.093190
C9	C11	1.519001
C9	C13	1.523694
C9	C12	1.534302
C11	C14	1.391496
C11	C15	1.395863
C12	H29	1.089730
C12	H30	1.091191
C12	H31	1.091254
C13	H33	1.087194
C13	H34	1.089414
C13	H32	1.091753
C14	C16	1.390363
C14	H35	1.081296
C15	H36	1.083052
C15	C17	1.385565
C16	C18	1.385547
C16	H37	1.082440
C17	H38	1.082386
C17	C18	1.389408
C18	H39	1.082081

Solvation input


CPCM Dielectric	-0.02671816Eh
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	-1112.52261143	Eh
Nuclear Repulsion	1510.98181670	Eh
Electronic Energy	-2623.50442813	Eh
One Electron Energy	-4522.05227911	Eh
Two Electron Energy	1898.54785098	Eh
Potential Energy	-2221.03893546	Eh
Kinetic Energy	1108.51632403	Eh
Virial Ratio	2.00361410
Dispersion correction	-0.018679088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93479	-7.80593	1.12886
y	-3.70751	3.26987	-0.43764
z	0.75107	-1.73042	-0.97936
μ [Debye]			3.95818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.52261143	Eh
Final Single Point Energy	-1112.54129052
CPCM Dielectric	-0.02671816	Eh
Nuclear Repulsion	1510.9818167	Eh
Dispersion correction	-0.018679088	Eh

Report data

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