dimepiperate_CONF25_gas

Title:	dimepiperate_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368397
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_CONF25_gas
S	-0.022942	-1.366734	1.033988
O	0.424710	-0.671294	-1.472627
N	2.276741	-0.810835	-0.175156
C	4.180968	1.220303	0.545568
C	3.547495	1.169591	-0.842575
C	3.288250	0.549295	1.586525
C	3.137236	-0.253169	-1.206144
C	2.901416	-0.853021	1.132110
C	-1.751385	-1.295240	0.393089
C	0.941000	-0.887940	-0.403852
C	-2.079081	0.092211	-0.131948
C	-1.982296	-2.421681	-0.608415
C	-2.598473	-1.575082	1.642639
C	-1.827771	1.215424	0.654756
C	-2.693834	0.282964	-1.363013
C	-2.181097	2.483362	0.226618
C	-3.053948	1.551981	-1.793918
C	-2.800215	2.658927	-1.002597
H	5.148519	0.706849	0.519550
H	4.389387	2.253016	0.831754
H	2.661918	1.810286	-0.876924
H	4.243159	1.551372	-1.593462
H	3.796298	0.496368	2.552095
H	2.375779	1.133679	1.736721
H	2.620061	-0.285684	-2.161143
H	4.023482	-0.891803	-1.289740
H	3.795923	-1.480974	1.055979
H	2.251560	-1.337781	1.858631
H	-1.412250	-2.283369	-1.522928
H	-3.041852	-2.489172	-0.865498
H	-1.693566	-3.373706	-0.164524
H	-2.379543	-2.561636	2.054384
H	-3.654196	-1.549751	1.369081
H	-2.441421	-0.834885	2.426374
H	-1.329998	1.099500	1.609619
H	-2.886903	-0.558547	-2.012538
H	-1.970357	3.339214	0.854818
H	-3.527432	1.672337	-2.759502
H	-3.076503	3.649306	-1.339936

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	1.796054
S1	C9	1.844825
O2	C10	1.206553
N3	C7	1.454091
N3	C8	1.449463
N3	C10	1.357369
C4	H20	1.091713
C4	C6	1.526692
C4	C5	1.526696
C4	H19	1.095658
C5	C7	1.524710
C5	H22	1.092491
C5	H21	1.093580
C6	H23	1.092355
C6	H24	1.093923
C6	C8	1.524016
C7	H25	1.086531
C7	H26	1.095570
C8	H27	1.095565
C8	H28	1.088640
C9	C13	1.535332
C9	C12	1.524860
C9	C11	1.519233
C11	C14	1.394155
C11	C15	1.389183
C12	H31	1.089383
C12	H30	1.092385
C12	H29	1.086470
C13	H34	1.089402
C13	H33	1.090883
C13	H32	1.091216
C14	H35	1.083042
C14	C16	1.384127
C15	H36	1.080416
C15	C17	1.387719
C16	C18	1.387480
C16	H37	1.082372
C17	C18	1.384160
C17	H38	1.082139
C18	H39	1.082120

Total SCF energy

	Value	Units
Total Energy	-1112.51250739	Eh
Nuclear Repulsion	1519.75146330	Eh
Electronic Energy	-2632.26397069	Eh
One Electron Energy	-4538.51379742	Eh
Two Electron Energy	1906.24982673	Eh
Potential Energy	-2221.04794119	Eh
Kinetic Energy	1108.53543381	Eh
Virial Ratio	2.00358768
Dispersion correction	-0.018810024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.66017	-5.92682	0.73336
y	1.47279	-1.35630	0.11649
z	2.43516	-1.89260	0.54256
μ [Debye]			2.33756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51250739	Eh
Final Single Point Energy	-1112.53131741
Nuclear Repulsion	1519.7514633	Eh
Dispersion correction	-0.018810024	Eh

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