dimepiperate_CONF8_gas

Title:	dimepiperate_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368394
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_CONF8_gas
S	0.034824	-1.372557	1.110824
O	0.219872	-0.850738	-1.468505
N	2.195498	-0.877474	-0.359592
C	3.875499	1.426703	0.003179
C	3.148899	1.158590	-1.313051
C	3.168144	0.754860	1.178087
C	2.911104	-0.335199	-1.505333
C	2.924527	-0.720733	0.884817
C	-1.747832	-1.169998	0.680253
C	0.843259	-0.981192	-0.443951
C	-2.004813	0.215179	0.112098
C	-2.206689	-2.317497	-0.212508
C	-2.452100	-1.296073	2.037864
C	-2.730078	0.405975	-1.056979
C	-1.563706	1.344547	0.801167
C	-3.014063	1.682756	-1.521828
C	-1.841622	2.619222	0.338992
C	-2.572547	2.795549	-0.827447
H	4.899101	1.042291	-0.066031
H	3.961979	2.500926	0.178177
H	2.183015	1.671595	-1.323826
H	3.725698	1.551722	-2.153429
H	3.759878	0.856780	2.090666
H	2.204594	1.237455	1.367606
H	2.347853	-0.537358	-2.412257
H	3.866614	-0.863575	-1.585262
H	3.878830	-1.246681	0.779112
H	2.401378	-1.206922	1.706346
H	-3.290802	-2.286614	-0.342678
H	-1.962072	-3.268943	0.258395
H	-1.738019	-2.291910	-1.192096
H	-3.528026	-1.191991	1.891590
H	-2.137061	-0.527395	2.742328
H	-2.265042	-2.271021	2.490853
H	-3.071506	-0.442450	-1.632258
H	-0.977784	1.225956	1.704435
H	-3.576521	1.802550	-2.438620
H	-1.485019	3.478876	0.891407
H	-2.790826	3.790874	-1.191514

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	1.795566
S1	C9	1.845070
O2	C10	1.206375
N3	C7	1.455636
N3	C8	1.450726
N3	C10	1.358832
C4	H20	1.091814
C4	C6	1.527132
C4	H19	1.095593
C4	C5	1.527185
C5	C7	1.524770
C5	H22	1.092467
C5	H21	1.093719
C6	H23	1.092400
C6	H24	1.094186
C6	C8	1.524051
C7	H25	1.086568
C7	H26	1.094792
C8	H27	1.094755
C8	H28	1.088565
C9	C13	1.534600
C9	C12	1.524574
C9	C11	1.519064
C11	C15	1.394584
C11	C14	1.388940
C12	H30	1.089420
C12	H29	1.092336
C12	H31	1.086232
C13	H34	1.091198
C13	H32	1.090801
C13	H33	1.089213
C14	H35	1.080437
C14	C16	1.388129
C15	H36	1.083172
C15	C17	1.384066
C16	C18	1.383983
C16	H37	1.082228
C17	C18	1.387776
C17	H38	1.082281
C18	H39	1.082064

Total SCF energy

	Value	Units
Total Energy	-1112.51180328	Eh
Nuclear Repulsion	1533.04442978	Eh
Electronic Energy	-2645.55623306	Eh
One Electron Energy	-4565.07123892	Eh
Two Electron Energy	1919.51500587	Eh
Potential Energy	-2221.05469175	Eh
Kinetic Energy	1108.54288847	Eh
Virial Ratio	2.00358030
Dispersion correction	-0.019419130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.82537	-5.11917	0.70620
y	2.84486	-2.56960	0.27526
z	1.69427	-1.23444	0.45983
μ [Debye]			2.25336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51180328	Eh
Final Single Point Energy	-1112.53122241
Nuclear Repulsion	1533.04442978	Eh
Dispersion correction	-0.019419130	Eh

Report data

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