meptyl-dinocap_CONF1827_gas

Title:	meptyl-dinocap_CONF1827_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422165
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_CONF1827_gas
O	-0.867874	0.890680	0.191046
O	1.566630	3.422619	-1.531388
O	0.075067	3.359751	0.004470
O	4.813566	-1.603859	-0.110859
O	5.256277	0.390226	-0.753628
O	-0.726252	1.309838	2.393208
N	0.964067	2.871366	-0.645081
N	4.503202	-0.468196	-0.369953
C	-0.092599	-1.794640	0.936532
C	-0.074380	-3.058250	0.067962
C	-0.390523	-2.843833	-1.410140
C	-1.705817	-2.124659	-1.705646
C	0.859019	-0.736646	0.426940
C	-2.941551	-2.794089	-1.114963
C	0.228356	-2.128601	2.394652
C	-4.234677	-2.018263	-1.353734
C	0.448285	0.562771	0.131619
C	2.201499	-1.048539	0.258849
C	1.370836	1.503468	-0.328475
C	3.097253	-0.101974	-0.201247
C	2.699060	1.181142	-0.517003
C	-4.618480	-1.876863	-2.820476
C	-1.377094	1.304087	1.392328
C	-2.787329	1.669800	1.231413
C	-3.517959	2.035196	2.283337
C	-4.952235	2.416511	2.224777
H	-1.107993	-1.396268	0.908474
H	-0.788683	-3.762778	0.502816
H	0.898789	-3.552380	0.154788
H	-0.399684	-3.822460	-1.898995
H	0.425350	-2.287455	-1.880894
H	-1.810595	-2.055542	-2.791403
H	-1.657823	-1.090187	-1.353681
H	-3.040649	-3.805777	-1.523875
H	-2.815432	-2.920211	-0.035301
H	0.193094	-1.239456	3.021871
H	-0.493282	-2.847404	2.784614
H	1.219849	-2.573820	2.494510
H	-5.047314	-2.516758	-0.819035
H	-4.144124	-1.024991	-0.901352
H	2.552744	-2.045514	0.486683
H	3.400139	1.911968	-0.892349
H	-3.888463	-1.293659	-3.382087
H	-4.700060	-2.853060	-3.301943
H	-5.581248	-1.377063	-2.928908
H	-3.210623	1.632073	0.235006
H	-3.042608	2.061400	3.258967
H	-5.091641	3.434503	2.593695
H	-5.356236	2.359082	1.215571
H	-5.547439	1.769475	2.872169

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	1.368681
O1	C17	1.357693
O2	N7	1.205198
O3	N7	1.204474
O4	N8	1.205482
O5	N8	1.204665
O6	C23	1.193897
N7	C19	1.461795
N8	C20	1.462625
C9	C15	1.529920
C9	C10	1.533446
C9	C13	1.511493
C9	H27	1.091106
C10	C11	1.526665
C10	H29	1.094879
C10	H28	1.093474
C11	H31	1.093990
C11	H30	1.093972
C11	C12	1.527918
C12	H32	1.092988
C12	C14	1.524494
C12	H33	1.093762
C13	C18	1.388447
C13	C17	1.394418
C14	C16	1.526792
C14	H35	1.094296
C14	H34	1.095692
C15	H36	1.088681
C15	H38	1.091444
C15	H37	1.090646
C16	H39	1.093060
C16	C22	1.522705
C16	H40	1.095189
C17	C19	1.395599
C18	C20	1.382045
C18	H41	1.081314
C19	C21	1.379716
C20	C21	1.380089
C21	H42	1.080048
C22	H43	1.090165
C22	H45	1.090174
C22	H44	1.091525
C23	C24	1.465743
C24	H46	1.083249
C24	C25	1.331870
C25	C26	1.485254
C25	H47	1.085587
C26	H48	1.091715
C26	H50	1.091806
C26	H49	1.088582

Total SCF energy

	Value	Units
Total Energy	-1261.15722273	Eh
Nuclear Repulsion	2475.47256508	Eh
Electronic Energy	-3736.62978782	Eh
One Electron Energy	-6637.92153027	Eh
Two Electron Energy	2901.29174245	Eh
Potential Energy	-2517.19582285	Eh
Kinetic Energy	1256.03860012	Eh
Virial Ratio	2.00407521
Dispersion correction	-0.026649044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.78480	43.30485	-2.47995
y	-27.98267	26.94815	-1.03451
z	-1.75955	2.22565	0.46610
μ [Debye]			6.93198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15722273	Eh
Final Single Point Energy	-1261.18387177
Nuclear Repulsion	2475.47256508	Eh
Dispersion correction	-0.026649044	Eh

Report data

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