meptyl-dinocap_CONF1550_gas

Title:	meptyl-dinocap_CONF1550_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422180
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF1550_gas
O	-0.978240	1.173501	0.653745
O	1.193398	3.344067	-1.763135
O	0.080035	3.532541	0.056979
O	4.771434	0.090199	-1.453866
O	4.346513	-1.800572	-0.542779
O	-0.300256	1.709195	2.726287
N	0.765008	2.918076	-0.720259
N	4.061374	-0.669021	-0.844797
C	-0.261588	-1.519964	1.429978
C	-0.529665	-2.803078	0.636917
C	-1.184000	-2.575875	-0.719681
C	-1.495899	-3.883384	-1.438770
C	0.643642	-0.576944	0.671005
C	-2.049317	-3.709451	-2.849647
C	0.324971	-1.824443	2.808962
C	-3.413056	-3.031223	-2.916589
C	0.266713	0.725137	0.347705
C	1.902291	-1.008806	0.274451
C	1.136038	1.548380	-0.369810
C	2.745234	-0.177262	-0.438053
C	2.373416	1.104896	-0.788533
C	-3.961487	-2.963667	-4.334819
C	-1.152051	1.738152	1.889776
C	-2.497904	2.307313	1.999286
C	-2.901549	2.867664	3.138473
C	-4.234607	3.486095	3.353862
H	-1.227383	-1.034274	1.580578
H	-1.175194	-3.442234	1.247523
H	0.401095	-3.367116	0.508399
H	-0.529844	-1.967468	-1.353099
H	-2.098452	-1.990901	-0.581470
H	-2.202939	-4.468947	-0.841006
H	-0.581446	-4.482495	-1.491330
H	-1.332070	-3.143313	-3.453954
H	-2.123438	-4.694330	-3.321190
H	-0.359342	-2.453880	3.378956
H	1.274003	-2.358392	2.734382
H	0.496561	-0.910765	3.375840
H	-4.116721	-3.573004	-2.276444
H	-3.351130	-2.019124	-2.507746
H	2.227545	-2.010337	0.520339
H	3.028391	1.744881	-1.361336
H	-4.936284	-2.476567	-4.366100
H	-3.293076	-2.403285	-4.990597
H	-4.077786	-3.960977	-4.762380
H	-3.140095	2.269473	1.128000
H	-2.212064	2.886364	3.976779
H	-4.867598	3.428260	2.470282
H	-4.753170	3.000895	4.183247
H	-4.126129	4.536699	3.630828

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.358160
O1	C23	1.369968
O2	N7	1.205229
O3	N7	1.204514
O4	N8	1.204809
O5	N8	1.205374
O6	C23	1.194213
N7	C19	1.461692
N8	C20	1.462700
C9	C10	1.532055
C9	C15	1.529168
C9	C13	1.511545
C9	H27	1.091483
C10	H29	1.095888
C10	C11	1.523198
C10	H28	1.094563
C11	C12	1.524451
C11	H31	1.094312
C11	H30	1.095124
C12	C14	1.525483
C12	H32	1.095496
C12	H33	1.094496
C13	C17	1.393561
C13	C18	1.388509
C14	C16	1.524552
C14	H34	1.095510
C14	H35	1.094456
C15	H38	1.088853
C15	H37	1.091479
C15	H36	1.090582
C16	C22	1.522076
C16	H39	1.094740
C16	H40	1.093312
C17	C19	1.395809
C18	H41	1.081349
C18	C20	1.381912
C19	C21	1.379533
C20	C21	1.380222
C21	H42	1.080128
C22	H44	1.091259
C22	H43	1.090172
C22	H45	1.091312
C23	C24	1.465352
C24	H46	1.083042
C24	C25	1.332167
C25	H47	1.085586
C25	C26	1.485225
C26	H48	1.088456
C26	H50	1.091900
C26	H49	1.091882

Total SCF energy

	Value	Units
Total Energy	-1261.15970739	Eh
Nuclear Repulsion	2411.88369740	Eh
Electronic Energy	-3673.04340478	Eh
One Electron Energy	-6510.90862277	Eh
Two Electron Energy	2837.86521799	Eh
Potential Energy	-2517.19919164	Eh
Kinetic Energy	1256.03948425	Eh
Virial Ratio	2.00407648
Dispersion correction	-0.023965587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.15003	37.81042	-2.33961
y	-30.94027	30.22778	-0.71249
z	-2.59262	3.60815	1.01554
μ [Debye]			6.73108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15970739	Eh
Final Single Point Energy	-1261.18367297
Nuclear Repulsion	2411.8836974	Eh
Dispersion correction	-0.023965587	Eh

Report data

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