dimepiperate_CONF14_gas

Title:	dimepiperate_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368402
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_gas
S	0.019814	-1.422363	1.109292
O	0.222435	-0.914228	-1.471789
N	2.182898	-0.863423	-0.336358
C	3.763391	1.517951	-0.019663
C	3.072202	1.180447	-1.339105
C	3.060853	0.855915	1.163442
C	2.895848	-0.326992	-1.486914
C	2.884442	-0.637342	0.913828
C	-1.758083	-1.175425	0.681443
C	0.835783	-1.014305	-0.437793
C	-1.979838	0.220585	0.124752
C	-2.245997	-2.303300	-0.220810
C	-2.465918	-1.296204	2.037670
C	-2.694739	0.439353	-1.045687
C	-1.510526	1.332832	0.823607
C	-2.940676	1.726945	-1.503058
C	-1.750146	2.617843	0.368819
C	-2.470885	2.822252	-0.799521
H	4.801992	1.171223	-0.058187
H	3.806001	2.599641	0.122224
H	2.088316	1.656044	-1.383305
H	3.649536	1.567847	-2.181769
H	3.629189	1.011736	2.083395
H	2.074028	1.303106	1.317558
H	2.356837	-0.579321	-2.395955
H	3.872505	-0.819323	-1.534748
H	3.861718	-1.124847	0.838838
H	2.368744	-1.118926	1.742360
H	-3.328998	-2.242928	-0.350344
H	-2.026640	-3.264727	0.242242
H	-1.776035	-2.281965	-1.199693
H	-2.302201	-2.279140	2.482396
H	-3.538952	-1.166317	1.891445
H	-2.134130	-0.541192	2.749051
H	-3.057912	-0.395358	-1.627727
H	-0.933022	1.192070	1.729125
H	-3.495840	1.868362	-2.421200
H	-1.372780	3.463561	0.929054
H	-2.658838	3.825695	-1.158127

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	1.796048
S1	C9	1.845251
O2	C10	1.206383
N3	C7	1.455965
N3	C8	1.451290
N3	C10	1.359328
C4	H20	1.091788
C4	C6	1.526954
C4	H19	1.095626
C4	C5	1.527278
C5	C7	1.524900
C5	H22	1.092463
C5	H21	1.093699
C6	H23	1.092520
C6	H24	1.094329
C6	C8	1.524219
C7	H25	1.086535
C7	H26	1.094777
C8	H27	1.094693
C8	H28	1.088271
C9	C13	1.534591
C9	C12	1.524540
C9	C11	1.519185
C11	C15	1.394900
C11	C14	1.388838
C12	H30	1.089439
C12	H29	1.092390
C12	H31	1.086062
C13	H32	1.091214
C13	H33	1.090713
C13	H34	1.089123
C14	H35	1.080466
C14	C16	1.388368
C15	H36	1.083184
C15	C17	1.384017
C16	C18	1.383967
C16	H37	1.082216
C17	C18	1.387900
C17	H38	1.082362
C18	H39	1.082045

Total SCF energy

	Value	Units
Total Energy	-1112.51162752	Eh
Nuclear Repulsion	1536.84913482	Eh
Electronic Energy	-2649.36076234	Eh
One Electron Energy	-4572.66494817	Eh
Two Electron Energy	1923.30418583	Eh
Potential Energy	-2221.05182957	Eh
Kinetic Energy	1108.54020205	Eh
Virial Ratio	2.00358257
Dispersion correction	-0.019647072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45881	-4.78731	0.67150
y	3.39516	-3.04951	0.34565
z	1.62911	-1.16595	0.46316
μ [Debye]			2.25190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51162752	Eh
Final Single Point Energy	-1112.53127459
Nuclear Repulsion	1536.84913482	Eh
Dispersion correction	-0.019647072	Eh

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