dimepiperate_CONF14_water

Title:	dimepiperate_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368375
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_CONF14_water
S	0.037967	-1.469742	1.045762
O	0.231508	-0.840386	-1.506663
N	2.199120	-0.897128	-0.381966
C	3.668310	1.543401	0.067093
C	3.011837	1.235593	-1.275699
C	2.985858	0.792281	1.206304
C	2.909992	-0.267302	-1.496543
C	2.895292	-0.691646	0.886531
C	-1.751074	-1.184354	0.676565
C	0.855090	-1.002093	-0.471529
C	-1.961989	0.206505	0.102089
C	-2.298448	-2.316459	-0.183055
C	-2.405160	-1.261030	2.062546
C	-2.755730	0.421214	-1.020149
C	-1.395366	1.317493	0.729439
C	-2.970543	1.705088	-1.509107
C	-1.605562	2.597761	0.242461
C	-2.393863	2.798768	-0.884139
H	4.721915	1.248729	0.026703
H	3.652004	2.617989	0.259245
H	2.010023	1.674047	-1.315211
H	3.585042	1.679738	-2.092276
H	3.536933	0.926511	2.139155
H	1.977735	1.185948	1.370200
H	2.416789	-0.505112	-2.435092
H	3.907500	-0.710866	-1.538015
H	3.896098	-1.114782	0.777056
H	2.419331	-1.250692	1.689389
H	-3.382839	-2.230769	-0.276071
H	-2.090170	-3.273961	0.293062
H	-1.872013	-2.334930	-1.182974
H	-2.245335	-2.237312	2.523478
H	-3.481399	-1.117874	1.953681
H	-2.030827	-0.496106	2.742180
H	-3.212555	-0.411150	-1.537596
H	-0.768851	1.186018	1.603151
H	-3.587606	1.843200	-2.387588
H	-1.149322	3.441560	0.743854
H	-2.555181	3.797622	-1.268001

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	1.785653
S1	C9	1.848897
O2	C10	1.219224
N3	C7	1.464343
N3	C8	1.461493
N3	C10	1.351094
C4	H20	1.091754
C4	C6	1.525688
C4	H19	1.094781
C4	C5	1.526038
C5	C7	1.522445
C5	H22	1.092075
C5	H21	1.094273
C6	H23	1.091747
C6	H24	1.094599
C6	C8	1.520689
C7	H25	1.086590
C7	H26	1.092470
C8	H27	1.092081
C8	H28	1.087958
C9	C13	1.534487
C9	C12	1.523229
C9	C11	1.519538
C11	C15	1.396039
C11	C14	1.391238
C12	H30	1.089439
C12	H29	1.091741
C12	H31	1.087210
C13	H32	1.091389
C13	H33	1.091163
C13	H34	1.089558
C14	H35	1.081328
C14	C16	1.390524
C15	H36	1.083134
C15	C17	1.385791
C16	C18	1.385381
C16	H37	1.082391
C17	C18	1.389622
C17	H38	1.082380
C18	H39	1.082166

Solvation input


CPCM Dielectric	-0.02597368Eh
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	-1112.52211272	Eh
Nuclear Repulsion	1541.29114043	Eh
Electronic Energy	-2653.81325315	Eh
One Electron Energy	-4582.55841873	Eh
Two Electron Energy	1928.74516558	Eh
Potential Energy	-2221.03343106	Eh
Kinetic Energy	1108.51131834	Eh
Virial Ratio	2.00361818
Dispersion correction	-0.020020221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18614	-4.20758	0.97856
y	3.57926	-3.12942	0.44984
z	2.22149	-1.11599	1.10550
μ [Debye]			3.92301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.52211272	Eh
Final Single Point Energy	-1112.54213294
CPCM Dielectric	-0.02597368	Eh
Nuclear Repulsion	1541.29114043	Eh
Dispersion correction	-0.020020221	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License