meptyl-dinocap_CONF407_gas

Title:	meptyl-dinocap_CONF407_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422099
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_CONF407_gas
O	-1.111559	1.602573	0.841429
O	2.155142	3.694430	-0.235342
O	0.018728	3.703421	-0.379357
O	3.318448	-2.264745	-1.136446
O	4.251794	-0.398704	-1.618066
O	0.043865	2.552231	2.514423
N	1.082587	3.149460	-0.256113
N	3.347757	-1.059931	-1.174283
C	-1.108359	-1.204164	1.020024
C	-1.476603	-2.454383	0.218619
C	-1.951372	-2.159575	-1.199680
C	-2.324973	-3.404394	-1.999023
C	0.015853	-0.411820	0.388513
C	-1.146478	-4.320069	-2.310903
C	-0.727149	-1.558717	2.459518
C	-1.524187	-5.493750	-3.205908
C	-0.006562	0.983194	0.359820
C	1.127480	-1.062460	-0.127048
C	1.079122	1.689824	-0.166503
C	2.191156	-0.344121	-0.638767
C	2.190302	1.035350	-0.657384
C	-0.346112	-6.406223	-3.513387
C	-0.985595	2.436086	1.918651
C	-2.263168	3.094018	2.199053
C	-2.366998	3.960100	3.205841
C	-3.602782	4.702538	3.561306
H	-1.997942	-0.572079	1.053683
H	-2.273666	-2.972694	0.760928
H	-0.637035	-3.155990	0.209220
H	-1.181670	-1.605852	-1.746950
H	-2.816579	-1.491610	-1.145944
H	-2.785177	-3.089457	-2.940323
H	-3.095825	-3.969659	-1.463915
H	-0.353314	-3.737565	-2.793055
H	-0.711956	-4.707370	-1.383739
H	0.145912	-2.213283	2.485187
H	-0.489190	-0.670678	3.045414
H	-1.547575	-2.078627	2.955739
H	-2.321660	-6.071064	-2.728379
H	-1.947416	-5.113092	-4.140324
H	1.168967	-2.142397	-0.123463
H	3.028391	1.592226	-1.049645
H	-0.637413	-7.232678	-4.161677
H	0.455754	-5.861476	-4.014099
H	0.071552	-6.835032	-2.601068
H	-3.103237	2.871407	1.553117
H	-1.487838	4.153695	3.812263
H	-3.884277	4.505678	4.597240
H	-3.432597	5.778305	3.487510
H	-4.443041	4.444027	2.919821

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	C23	1.367852
O1	C17	1.355211
O2	N7	1.203245
O3	N7	1.205760
O4	N8	1.205764
O5	N8	1.204760
O6	C23	1.195082
N7	C19	1.462388
N8	C20	1.461810
C9	C15	1.530742
C9	H27	1.091798
C9	C10	1.530000
C9	C13	1.513429
C10	C11	1.524431
C10	H28	1.094557
C10	H29	1.094173
C11	H31	1.094371
C11	H30	1.094785
C11	C12	1.525812
C12	H32	1.094084
C12	C14	1.524657
C12	H33	1.095481
C13	C17	1.395489
C13	C18	1.387390
C14	C16	1.523557
C14	H35	1.094735
C14	H34	1.095852
C15	H37	1.090189
C15	H36	1.091490
C15	H38	1.090706
C16	H40	1.094146
C16	H39	1.094207
C16	C22	1.521516
C17	C19	1.398232
C18	H41	1.080740
C18	C20	1.381765
C19	C21	1.379863
C20	C21	1.379597
C21	H42	1.079987
C22	H44	1.091078
C22	H45	1.091167
C22	H43	1.090029
C23	C24	1.464135
C24	H46	1.082823
C24	C25	1.332104
C25	H47	1.085426
C25	C26	1.484834
C26	H50	1.088286
C26	H49	1.091643
C26	H48	1.091399

Total SCF energy

	Value	Units
Total Energy	-1261.15884132	Eh
Nuclear Repulsion	2402.93478065	Eh
Electronic Energy	-3664.09362198	Eh
One Electron Energy	-6493.06795009	Eh
Two Electron Energy	2828.97432812	Eh
Potential Energy	-2517.20294895	Eh
Kinetic Energy	1256.04410763	Eh
Virial Ratio	2.00407210
Dispersion correction	-0.023983068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.46776	29.86682	-2.60094
y	-37.53901	37.08394	-0.45507
z	-2.86700	3.81299	0.94599
μ [Debye]			7.12923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15884132	Eh
Final Single Point Energy	-1261.18282439
Nuclear Repulsion	2402.93478065	Eh
Dispersion correction	-0.023983068	Eh

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