meptyl-dinocap_CONF378_gas

Title:	meptyl-dinocap_CONF378_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422102
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_CONF378_gas
O	-0.415629	1.091643	1.706579
O	0.591807	3.478237	1.008747
O	1.290582	3.510314	-1.015270
O	4.405367	0.008688	-2.087710
O	4.077879	-1.955211	-1.299562
O	-1.679610	1.642658	-0.064385
N	1.032548	2.950703	0.018123
N	3.817561	-0.781739	-1.394076
C	0.155979	-1.676597	1.831017
C	-0.356485	-2.868394	1.016365
C	-1.259478	-2.483025	-0.148208
C	-1.778641	-3.697912	-0.907871
C	0.924088	-0.697863	0.970354
C	-2.715859	-3.361255	-2.063876
C	1.017154	-2.131553	3.009799
C	-2.063908	-2.575235	-3.196460
C	0.596188	0.656908	0.917520
C	1.999477	-1.145551	0.215377
C	1.318655	1.518155	0.085075
C	2.698806	-0.277311	-0.600049
C	2.362759	1.058356	-0.690130
C	-3.003475	-2.363868	-4.374895
C	-1.526933	1.633570	1.120679
C	-2.436239	2.144299	2.148452
C	-3.588514	2.718110	1.805533
C	-4.568485	3.288573	2.764272
H	-0.718945	-1.167856	2.238594
H	-0.903029	-3.527096	1.698523
H	0.485468	-3.465607	0.648870
H	-0.717013	-1.822794	-0.829723
H	-2.106616	-1.896201	0.224278
H	-2.300376	-4.359134	-0.208816
H	-0.929339	-4.275673	-1.288879
H	-3.119807	-4.293974	-2.469849
H	-3.577867	-2.802199	-1.683816
H	1.343475	-1.286627	3.615956
H	0.454401	-2.807814	3.654150
H	1.908677	-2.663880	2.673918
H	-1.722258	-1.602962	-2.832316
H	-1.167350	-3.105384	-3.533271
H	2.282771	-2.188542	0.250104
H	2.903035	1.730463	-1.340426
H	-3.334906	-3.315821	-4.793265
H	-3.894657	-1.810138	-4.075191
H	-2.522208	-1.801770	-5.175188
H	-2.131709	2.058415	3.184165
H	-3.837178	2.786809	0.751109
H	-5.544044	2.813653	2.644707
H	-4.253320	3.173603	3.799714
H	-4.717203	4.351841	2.566489

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	1.354763
O1	C23	1.368196
O2	N7	1.205770
O3	N7	1.203182
O4	N8	1.204748
O5	N8	1.205709
O6	C23	1.194893
N7	C19	1.462373
N8	C20	1.461691
C9	C15	1.529096
C9	H27	1.091068
C9	C10	1.531880
C9	C13	1.512829
C10	H28	1.094504
C10	H29	1.095719
C10	C11	1.523199
C11	C12	1.523998
C11	H31	1.095788
C11	H30	1.092994
C12	H33	1.095577
C12	H32	1.094577
C12	C14	1.525799
C13	C17	1.394889
C13	C18	1.388120
C14	H35	1.095467
C14	C16	1.524996
C14	H34	1.094510
C15	H36	1.089868
C15	H38	1.091330
C15	H37	1.090508
C16	H40	1.094676
C16	C22	1.521897
C16	H39	1.092996
C17	C19	1.398810
C18	H41	1.081338
C18	C20	1.381239
C19	C21	1.379315
C20	C21	1.380235
C21	H42	1.080051
C22	H44	1.091167
C22	H43	1.091373
C22	H45	1.089973
C23	C24	1.464240
C24	H46	1.082966
C24	C25	1.332137
C25	H47	1.085524
C25	C26	1.484908
C26	H49	1.088433
C26	H50	1.091684
C26	H48	1.091586

Total SCF energy

	Value	Units
Total Energy	-1261.15879596	Eh
Nuclear Repulsion	2441.65757832	Eh
Electronic Energy	-3702.81637428	Eh
One Electron Energy	-6570.58970157	Eh
Two Electron Energy	2867.77332730	Eh
Potential Energy	-2517.20095258	Eh
Kinetic Energy	1256.04215662	Eh
Virial Ratio	2.00407362
Dispersion correction	-0.024204406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.54492	34.65395	-1.89098
y	-29.21954	28.47818	-0.74137
z	-0.25283	2.12677	1.87394
μ [Debye]			7.02432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15879596	Eh
Final Single Point Energy	-1261.18300036
Nuclear Repulsion	2441.65757832	Eh
Dispersion correction	-0.024204406	Eh

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