meptyl-dinocap_CONF698_gas

Title:	meptyl-dinocap_CONF698_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422048
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_CONF698_gas
O	-0.285622	1.169261	1.299571
O	0.967487	3.533624	1.449970
O	2.277012	3.889226	-0.206414
O	4.769594	-1.674941	-0.900384
O	5.405232	0.359680	-1.104337
O	-0.930986	2.171392	-0.602185
N	1.681387	3.167429	0.549898
N	4.602710	-0.485155	-0.798351
C	0.087334	-1.588336	0.966072
C	-0.716032	-1.899750	-0.307151
C	-1.922945	-2.800591	-0.079100
C	-2.732925	-3.025510	-1.350144
C	1.151963	-0.568181	0.631863
C	-3.916866	-3.961619	-1.146701
C	0.669517	-2.846681	1.606539
C	-4.721176	-4.203086	-2.417839
C	0.905181	0.799758	0.768714
C	2.378903	-0.968166	0.124132
C	1.876364	1.727678	0.383598
C	3.322119	-0.032197	-0.258043
C	3.085084	1.321641	-0.145550
C	-5.890543	-5.153749	-2.207474
C	-1.146089	1.919239	0.546011
C	-2.309112	2.306053	1.347221
C	-3.285296	3.036334	0.809943
C	-4.492952	3.501996	1.537799
H	-0.595682	-1.142785	1.692540
H	-0.047574	-2.361326	-1.042768
H	-1.051103	-0.961558	-0.760266
H	-2.566329	-2.360569	0.690952
H	-1.601875	-3.770956	0.310965
H	-2.078750	-3.433571	-2.128124
H	-3.088617	-2.062819	-1.731914
H	-3.557527	-4.921336	-0.759410
H	-4.575778	-3.554136	-0.372135
H	-0.126338	-3.469734	2.011455
H	1.221143	-3.460663	0.892283
H	1.340491	-2.602003	2.430152
H	-5.089933	-3.247029	-2.801230
H	-4.060603	-4.602396	-3.193242
H	2.599274	-2.020144	0.013863
H	3.822268	2.048264	-0.453728
H	-5.549053	-6.130631	-1.861267
H	-6.586639	-4.767733	-1.460920
H	-6.451133	-5.310075	-3.129188
H	-2.336586	1.998872	2.385300
H	-3.199641	3.325999	-0.232729
H	-5.399388	3.144508	1.045483
H	-4.508493	3.168815	2.573903
H	-4.545696	4.592412	1.526419

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	1.355121
O1	C23	1.367744
O2	N7	1.205770
O3	N7	1.203232
O4	N8	1.205758
O5	N8	1.204747
O6	C23	1.195075
N7	C19	1.462380
N8	C20	1.461854
C9	C15	1.527274
C9	H27	1.092146
C9	C10	1.537359
C9	C13	1.511902
C10	H29	1.094436
C10	H28	1.095911
C10	C11	1.523207
C11	C12	1.523880
C11	H30	1.095693
C11	H31	1.094004
C12	H33	1.095006
C12	C14	1.522959
C12	H32	1.095313
C13	C18	1.386781
C13	C17	1.396741
C14	H34	1.095525
C14	H35	1.095518
C14	C16	1.523487
C15	H37	1.091525
C15	H38	1.090143
C15	H36	1.088824
C16	H40	1.094100
C16	C22	1.521655
C16	H39	1.094082
C17	C19	1.397335
C18	H41	1.080454
C18	C20	1.382661
C19	C21	1.380532
C20	C21	1.379028
C21	H42	1.079998
C22	H43	1.091226
C22	H45	1.090071
C22	H44	1.091284
C23	C24	1.464304
C24	H46	1.082923
C24	C25	1.332259
C25	H47	1.085545
C25	C26	1.484941
C26	H48	1.091695
C26	H50	1.091750
C26	H49	1.088468

Total SCF energy

	Value	Units
Total Energy	-1261.15957946	Eh
Nuclear Repulsion	2368.47130808	Eh
Electronic Energy	-3629.63088754	Eh
One Electron Energy	-6424.06354100	Eh
Two Electron Energy	2794.43265346	Eh
Potential Energy	-2517.19688836	Eh
Kinetic Energy	1256.03730890	Eh
Virial Ratio	2.00407812
Dispersion correction	-0.022965381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.01705	52.52494	-2.49211
y	-38.97805	38.00710	-0.97095
z	-4.13881	5.19437	1.05556
μ [Debye]			7.30853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15957946	Eh
Final Single Point Energy	-1261.18254484
Nuclear Repulsion	2368.47130808	Eh
Dispersion correction	-0.022965381	Eh

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