dimepiperate_CONF2_gas

Title:	dimepiperate_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368398
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_CONF2_gas
S	0.030643	-1.631819	-0.450834
O	0.231940	-0.036906	1.643209
N	2.203404	-0.598742	0.679880
C	4.115352	1.116393	-0.613174
C	3.353476	0.039576	-1.382166
C	3.347467	1.560450	0.629683
C	2.953708	-1.101507	-0.454406
C	2.949550	0.359266	1.480604
C	-1.752736	-1.329326	-0.087370
C	0.850322	-0.623309	0.788873
C	-2.075627	0.152908	-0.165442
C	-2.472224	-2.063475	-1.227347
C	-2.135159	-1.993091	1.230872
C	-2.782398	0.803135	0.838120
C	-1.717838	0.886998	-1.295533
C	-3.129330	2.141577	0.716240
C	-2.060379	2.222315	-1.420387
C	-2.772646	2.857935	-0.413020
H	5.090340	0.718208	-0.311065
H	4.320155	1.971202	-1.260597
H	2.448630	0.461177	-1.829758
H	3.962778	-0.349146	-2.201413
H	3.952036	2.247776	1.225870
H	2.442584	2.102661	0.341380
H	2.389064	-1.864429	-0.987499
H	3.848517	-1.600328	-0.067358
H	3.843706	-0.144042	1.864019
H	2.349879	0.657644	2.336094
H	-3.549122	-1.943176	-1.102996
H	-2.246847	-3.131001	-1.213745
H	-2.206726	-1.671957	-2.208423
H	-1.652311	-1.526070	2.084604
H	-1.849279	-3.044057	1.208869
H	-3.216964	-1.951293	1.375913
H	-3.061057	0.276281	1.739307
H	-1.145056	0.413020	-2.083284
H	-3.675221	2.625106	1.515897
H	-1.767387	2.769666	-2.307025
H	-3.041458	3.901856	-0.507243

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	1.796062
S1	C9	1.845006
O2	C10	1.206712
N3	C10	1.357687
N3	C7	1.449943
N3	C8	1.454535
C4	C5	1.526872
C4	H20	1.091696
C4	H19	1.095638
C4	C6	1.526934
C5	H21	1.093998
C5	C7	1.524016
C5	H22	1.092483
C6	H24	1.093583
C6	H23	1.092410
C6	C8	1.524876
C7	H26	1.095131
C7	H25	1.088605
C8	H28	1.086507
C8	H27	1.095373
C9	C11	1.519003
C9	C13	1.524662
C9	C12	1.534987
C11	C14	1.389049
C11	C15	1.394276
C12	H30	1.091142
C12	H29	1.090708
C12	H31	1.089167
C13	H33	1.089376
C13	H34	1.092285
C13	H32	1.086328
C14	H35	1.080446
C14	C16	1.388036
C15	H36	1.083183
C15	C17	1.384194
C16	C18	1.384059
C16	H37	1.082242
C17	C18	1.387849
C17	H38	1.082388
C18	H39	1.082085

Total SCF energy

	Value	Units
Total Energy	-1112.51236750	Eh
Nuclear Repulsion	1523.44476214	Eh
Electronic Energy	-2635.95712965	Eh
One Electron Energy	-4545.89638833	Eh
Two Electron Energy	1909.93925869	Eh
Potential Energy	-2221.04823456	Eh
Kinetic Energy	1108.53586706	Eh
Virial Ratio	2.00358716
Dispersion correction	-0.018954607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58882	-5.82518	0.76364
y	0.90218	-0.95009	-0.04791
z	-2.38234	1.89108	-0.49126
μ [Debye]			2.31119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.5123675	Eh
Final Single Point Energy	-1112.53132211
Nuclear Repulsion	1523.44476214	Eh
Dispersion correction	-0.018954607	Eh

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