meptyl-dinocap_CONF9_gas

Title:	meptyl-dinocap_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422008
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_CONF9_gas
O	-0.542627	0.666945	1.222250
O	0.282637	3.211395	0.962851
O	1.428651	3.511119	-0.821206
O	5.162240	0.513418	-1.277270
O	4.929191	-1.537113	-0.706218
O	-1.389464	1.271294	-0.767143
N	1.010848	2.832030	0.079610
N	4.538996	-0.400191	-0.799490
C	0.368644	-2.017019	1.339965
C	0.165991	-3.134174	0.308489
C	-0.626345	-2.729163	-0.930699
C	-2.114769	-2.515673	-0.676970
C	1.173151	-0.875806	0.756455
C	-2.871144	-2.148726	-1.948470
C	1.040583	-2.549318	2.606426
C	-4.388416	-2.117295	-1.791901
C	0.682159	0.428322	0.695443
C	2.451124	-1.121192	0.272102
C	1.461747	1.441726	0.126504
C	3.200989	-0.106758	-0.289518
C	2.716182	1.182121	-0.383907
C	-4.890220	-1.036215	-0.845062
C	-1.530197	1.162738	0.415281
C	-2.711865	1.491272	1.212825
C	-3.778060	2.045438	0.637885
C	-5.026954	2.420295	1.346689
H	-0.613325	-1.641069	1.628459
H	-0.343688	-3.965793	0.805790
H	1.141469	-3.529248	0.007612
H	-0.512310	-3.512826	-1.685042
H	-0.197324	-1.825986	-1.377207
H	-2.261837	-1.737820	0.078457
H	-2.539819	-3.431833	-0.250409
H	-2.520016	-1.175911	-2.307561
H	-2.614327	-2.870836	-2.729942
H	1.178106	-1.762072	3.347376
H	0.429012	-3.330704	3.058567
H	2.019771	-2.982789	2.395415
H	-4.839551	-1.964067	-2.775614
H	-4.738670	-3.096585	-1.450840
H	2.860780	-2.120690	0.320579
H	3.301347	1.970336	-0.834207
H	-5.980044	-1.013469	-0.812569
H	-4.537363	-1.186630	0.175811
H	-4.545061	-0.052008	-1.166128
H	-2.681924	1.288178	2.276034
H	-3.743632	2.243254	-0.428814
H	-5.879440	1.893098	0.913803
H	-4.986342	2.194681	2.410546
H	-5.229149	3.486007	1.227075

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	1.354462
O1	C23	1.368322
O2	N7	1.205953
O3	N7	1.202992
O4	N8	1.204736
O5	N8	1.205630
O6	C23	1.195708
N7	C19	1.462345
N8	C20	1.461656
C9	C15	1.529303
C9	C10	1.533964
C9	C13	1.513302
C9	H27	1.090335
C10	H28	1.094838
C10	H29	1.094608
C10	C11	1.525587
C11	C12	1.524914
C11	H31	1.095060
C11	H30	1.093693
C12	H32	1.094237
C12	H33	1.096344
C12	C14	1.524292
C13	C18	1.388534
C13	C17	1.394828
C14	H34	1.094809
C14	H35	1.094576
C14	C16	1.525653
C15	H36	1.089805
C15	H38	1.091436
C15	H37	1.090419
C16	C22	1.522184
C16	H39	1.093020
C16	H40	1.094536
C17	C19	1.399442
C18	C20	1.380866
C18	H41	1.081279
C19	C21	1.378957
C20	C21	1.380274
C21	H42	1.080033
C22	H45	1.091275
C22	H43	1.090546
C22	H44	1.090557
C23	C24	1.462994
C24	H46	1.082847
C24	C25	1.332076
C25	H47	1.085432
C25	C26	1.484135
C26	H48	1.091815
C26	H49	1.088275
C26	H50	1.091298

Total SCF energy

	Value	Units
Total Energy	-1261.15794181	Eh
Nuclear Repulsion	2495.16721292	Eh
Electronic Energy	-3756.32515473	Eh
One Electron Energy	-6677.48409151	Eh
Two Electron Energy	2921.15893678	Eh
Potential Energy	-2517.20169722	Eh
Kinetic Energy	1256.04375541	Eh
Virial Ratio	2.00407166
Dispersion correction	-0.027879159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.39162	43.20903	-2.18258
y	-26.60929	25.51045	-1.09884
z	2.32817	-1.07174	1.25643
μ [Debye]			6.98405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15794181	Eh
Final Single Point Energy	-1261.18582096
Nuclear Repulsion	2495.16721292	Eh
Dispersion correction	-0.027879159	Eh

Report data

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