meptyl-dinocap_CONF1113_gas

Title:	meptyl-dinocap_CONF1113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422234
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_CONF1113_gas
O	-0.963175	0.749669	0.721795
O	-0.529226	2.919991	-0.766672
O	1.477513	3.655091	-0.637998
O	4.646163	-1.593839	-0.524990
O	4.914447	0.379727	-1.311575
O	-0.315641	2.209939	2.297128
N	0.651513	2.782725	-0.566729
N	4.263853	-0.476726	-0.768955
C	-0.006178	-1.827369	1.367920
C	-0.016539	-3.183087	0.652709
C	-0.483607	-3.147589	-0.799218
C	-1.885019	-2.581415	-0.994390
C	0.813599	-0.791199	0.632609
C	-2.365423	-2.674431	-2.436894
C	0.505939	-1.962660	2.803539
C	-3.750604	-2.076918	-2.648243
C	0.319609	0.486494	0.369907
C	2.111619	-1.088922	0.241598
C	1.134661	1.438728	-0.249874
C	2.899099	-0.133926	-0.371589
C	2.431773	1.141621	-0.614932
C	-4.224503	-2.173605	-4.090941
C	-1.201520	1.670456	1.703901
C	-2.644010	1.833972	1.897421
C	-3.110257	2.642713	2.847735
C	-4.549355	2.883106	3.124046
H	-1.037716	-1.478773	1.421537
H	-0.670884	-3.847613	1.225544
H	0.976788	-3.641176	0.704469
H	-0.452021	-4.167930	-1.192336
H	0.225173	-2.576449	-1.407242
H	-1.915953	-1.533478	-0.680915
H	-2.587263	-3.112971	-0.341870
H	-1.648660	-2.165873	-3.090682
H	-2.369044	-3.722897	-2.753909
H	-0.112249	-2.664743	3.364311
H	1.532314	-2.332832	2.828275
H	0.485960	-1.006196	3.326258
H	-4.466851	-2.581624	-1.992610
H	-3.742472	-1.028492	-2.335345
H	2.514803	-2.074427	0.428493
H	3.056900	1.888538	-1.081526
H	-4.276403	-3.211951	-4.422382
H	-5.215916	-1.738483	-4.217620
H	-3.546761	-1.648449	-4.765754
H	-3.309754	1.285120	1.242814
H	-2.396565	3.173063	3.470507
H	-4.784749	3.944072	3.021076
H	-5.200618	2.320553	2.457609
H	-4.791530	2.612320	4.153611

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	1.367183
O1	C17	1.355958
O2	N7	1.205389
O3	N7	1.203486
O4	N8	1.205662
O5	N8	1.204666
O6	C23	1.194881
N7	C19	1.462928
N8	C20	1.462178
C9	C10	1.532842
C9	C15	1.530219
C9	C13	1.512073
C9	H27	1.090167
C10	H29	1.095090
C10	C11	1.525616
C10	H28	1.094487
C11	H31	1.094652
C11	H30	1.093908
C11	C12	1.524008
C12	H32	1.094256
C12	C14	1.523239
C12	H33	1.096121
C13	C17	1.394825
C13	C18	1.387943
C14	C16	1.523291
C14	H34	1.095363
C14	H35	1.095350
C15	H38	1.090164
C15	H37	1.091368
C15	H36	1.090661
C16	H39	1.094346
C16	C22	1.521613
C16	H40	1.094152
C17	C19	1.398280
C18	H41	1.081068
C18	C20	1.381355
C19	C21	1.379869
C20	C21	1.380083
C21	H42	1.079990
C22	H45	1.091098
C22	H44	1.090082
C22	H43	1.091196
C23	C24	1.464570
C24	H46	1.083035
C24	C25	1.332120
C25	C26	1.484971
C25	H47	1.085575
C26	H49	1.088461
C26	H48	1.091633
C26	H50	1.091777

Total SCF energy

	Value	Units
Total Energy	-1261.15912967	Eh
Nuclear Repulsion	2444.10441932	Eh
Electronic Energy	-3705.26354899	Eh
One Electron Energy	-6575.28994607	Eh
Two Electron Energy	2870.02639708	Eh
Potential Energy	-2517.20167927	Eh
Kinetic Energy	1256.04254960	Eh
Virial Ratio	2.00407357
Dispersion correction	-0.024635790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.11659	38.72337	-2.39322
y	-28.68124	27.51184	-1.16940
z	-1.74796	2.78312	1.03516
μ [Debye]			7.26375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15912967	Eh
Final Single Point Energy	-1261.18376546
Nuclear Repulsion	2444.10441932	Eh
Dispersion correction	-0.024635790	Eh

Report data

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