dimepiperate_CONF15_gas

Title:	dimepiperate_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368401
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_CONF15_gas
S	-0.000823	-1.375707	0.411965
O	0.390763	0.683028	-1.192236
N	2.061645	0.297198	0.285870
C	4.891702	-0.180796	0.099665
C	3.943130	-1.202024	0.720813
C	4.159982	0.704418	-0.904784
C	2.712644	-0.511212	1.296060
C	2.917743	1.326672	-0.278772
C	-1.666684	-1.250335	-0.377152
C	0.861998	0.036384	-0.288464
C	-2.289908	0.104171	-0.089140
C	-1.576450	-1.607063	-1.856553
C	-2.473015	-2.345451	0.334022
C	-2.407345	0.549374	1.226906
C	-2.801810	0.909030	-1.098678
C	-3.023968	1.752234	1.523863
C	-3.422314	2.115535	-0.805050
C	-3.538273	2.542967	0.506211
H	5.314354	0.446049	0.892510
H	5.734739	-0.684644	-0.377012
H	3.622249	-1.926413	-0.033303
H	4.447110	-1.764700	1.509909
H	4.818779	1.495960	-1.268992
H	3.861166	0.115584	-1.776462
H	2.019057	-1.236272	1.717527
H	3.008943	0.146111	2.121591
H	3.208593	2.010101	0.527442
H	2.350856	1.903424	-1.004303
H	-0.996413	-0.883922	-2.422409
H	-2.576415	-1.669885	-2.291612
H	-1.108339	-2.584130	-1.970641
H	-2.542381	-2.182285	1.408558
H	-2.034117	-3.330319	0.167108
H	-3.487654	-2.355556	-0.065928
H	-1.990990	-0.042840	2.032294
H	-2.709350	0.612028	-2.133177
H	-3.098544	2.075708	2.553903
H	-3.806135	2.727011	-1.611116
H	-4.018197	3.485473	0.735018

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	1.796959
S1	C9	1.847570
O2	C10	1.207069
N3	C8	1.453114
N3	C10	1.355373
N3	C7	1.448382
C4	H20	1.091694
C4	C5	1.525949
C4	H19	1.095524
C4	C6	1.525757
C5	H22	1.092370
C5	C7	1.523885
C5	H21	1.093798
C6	H24	1.093544
C6	C8	1.523893
C6	H23	1.092337
C7	H25	1.088306
C7	H26	1.096069
C8	H27	1.096198
C8	H28	1.086462
C9	C11	1.518567
C9	C12	1.524475
C9	C13	1.534672
C11	C15	1.388888
C11	C14	1.394265
C12	H29	1.086080
C12	H31	1.089405
C12	H30	1.092315
C13	H34	1.090667
C13	H33	1.091081
C13	H32	1.089065
C14	C16	1.383936
C14	H35	1.082921
C15	H36	1.080253
C15	C17	1.388127
C16	C18	1.387582
C16	H37	1.082210
C17	C18	1.384034
C17	H38	1.082111
C18	H39	1.082126

Total SCF energy

	Value	Units
Total Energy	-1112.51247169	Eh
Nuclear Repulsion	1506.06846545	Eh
Electronic Energy	-2618.58093713	Eh
One Electron Energy	-4511.17910780	Eh
Two Electron Energy	1892.59817067	Eh
Potential Energy	-2221.05343596	Eh
Kinetic Energy	1108.54096427	Eh
Virial Ratio	2.00358264
Dispersion correction	-0.018417895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.36965	-8.54264	0.82701
y	-3.56647	3.29460	-0.27187
z	-1.00900	1.44787	0.43887
μ [Debye]			2.47805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51247169	Eh
Final Single Point Energy	-1112.53088958
Nuclear Repulsion	1506.06846545	Eh
Dispersion correction	-0.018417895	Eh

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