meptyl-dinocap_CONF1054_gas

Title:	meptyl-dinocap_CONF1054_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422240
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_CONF1054_gas
O	-0.909354	1.666977	1.184333
O	0.201227	3.811860	0.049025
O	2.334431	3.692299	-0.089615
O	4.044755	-0.361555	-2.001936
O	3.053271	-2.214529	-1.590798
O	0.457878	2.342402	2.828436
N	1.238830	3.200600	-0.016226
N	3.152769	-1.014735	-1.523485
C	-1.047593	-1.132230	1.139132
C	-1.501321	-2.362622	0.350408
C	-2.060388	-2.046187	-1.032176
C	-2.464631	-3.280828	-1.833144
C	0.048529	-0.350682	0.447589
C	-1.294137	-4.176100	-2.225206
C	-0.575903	-1.524568	2.542267
C	-1.700627	-5.326736	-3.137621
C	0.102525	1.041578	0.535417
C	1.060902	-1.004834	-0.239019
C	1.163623	1.740265	-0.047775
C	2.103046	-0.294577	-0.804393
C	2.178527	1.079407	-0.709709
C	-0.529250	-6.220405	-3.517552
C	-0.624734	2.370116	2.323487
C	-1.781136	3.106368	2.832813
C	-2.939058	3.245151	2.188213
C	-4.090980	4.032034	2.701005
H	-1.918035	-0.480810	1.244788
H	-2.275102	-2.863927	0.940055
H	-0.684574	-3.087463	0.283779
H	-1.330607	-1.473808	-1.613702
H	-2.927613	-1.389044	-0.915436
H	-2.978100	-2.953854	-2.742285
H	-3.199511	-3.865098	-1.268683
H	-0.527216	-3.572764	-2.724203
H	-0.815392	-4.588058	-1.330960
H	-0.263465	-0.658923	3.126078
H	-1.375521	-2.026660	3.088250
H	0.272849	-2.208622	2.490143
H	-2.474255	-5.923687	-2.645176
H	-2.163694	-4.923090	-4.043073
H	1.042398	-2.081418	-0.329967
H	3.000617	1.628036	-1.145076
H	-0.072137	-6.670493	-2.634862
H	-0.840108	-7.031228	-4.176407
H	0.247826	-5.655121	-4.034282
H	-1.614732	3.583826	3.790730
H	-3.072932	2.775299	1.220078
H	-3.887100	4.482653	3.670754
H	-4.349457	4.827758	1.999683
H	-4.977177	3.400849	2.793500

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	1.355033
O1	C23	1.368607
O2	N7	1.206033
O3	N7	1.203119
O4	N8	1.204657
O5	N8	1.205793
O6	C23	1.194902
N7	C19	1.462611
N8	C20	1.462067
C9	H27	1.092328
C9	C10	1.530300
C9	C15	1.531407
C9	C13	1.513451
C10	C11	1.524541
C10	H28	1.094407
C10	H29	1.094034
C11	H30	1.094701
C11	C12	1.526205
C11	H31	1.094324
C12	H33	1.095462
C12	H32	1.094121
C12	C14	1.524887
C13	C17	1.396072
C13	C18	1.387171
C14	H35	1.094798
C14	C16	1.523712
C14	H34	1.095984
C15	H36	1.089860
C15	H38	1.091342
C15	H37	1.090680
C16	H40	1.094168
C16	H39	1.094236
C16	C22	1.521550
C17	C19	1.397929
C18	H41	1.080577
C18	C20	1.382091
C19	C21	1.380188
C20	C21	1.379309
C21	H42	1.079986
C22	H45	1.091056
C22	H43	1.091180
C22	H44	1.090026
C23	C24	1.462445
C24	C25	1.332499
C24	H46	1.083172
C25	C26	1.486292
C25	H47	1.084421
C26	H48	1.088594
C26	H50	1.091923
C26	H49	1.091714

Total SCF energy

	Value	Units
Total Energy	-1261.15736977	Eh
Nuclear Repulsion	2420.10293847	Eh
Electronic Energy	-3681.26030824	Eh
One Electron Energy	-6527.24857406	Eh
Two Electron Energy	2845.98826582	Eh
Potential Energy	-2517.19253220	Eh
Kinetic Energy	1256.03516243	Eh
Virial Ratio	2.00407808
Dispersion correction	-0.024625525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.93243	32.12300	-2.80943
y	-38.03875	37.44564	-0.59311
z	-4.50933	5.16919	0.65986
μ [Debye]			7.48864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15736977	Eh
Final Single Point Energy	-1261.18199529
Nuclear Repulsion	2420.10293847	Eh
Dispersion correction	-0.024625525	Eh

Report data

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