meptyl-dinocap_CONF849_gas

Title:	meptyl-dinocap_CONF849_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422018
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_CONF849_gas
O	-1.164137	0.655738	0.623366
O	-0.518124	3.090003	-0.227502
O	0.526400	2.860290	-2.084319
O	4.588119	-1.466253	-0.401061
O	4.664987	0.360377	-1.516283
O	-0.569042	1.462060	2.632912
N	0.225935	2.505187	-0.972480
N	4.104743	-0.441659	-0.813044
C	-0.013350	-1.825792	1.576924
C	-0.063354	-3.181121	0.851767
C	-0.542787	-3.127232	-0.595654
C	-1.979554	-2.645193	-0.778397
C	0.727988	-0.796307	0.756184
C	-2.329069	-2.334226	-2.232361
C	0.608536	-1.964705	2.966116
C	-1.696959	-1.045064	-2.749634
C	0.134571	0.388725	0.327018
C	2.042336	-1.039146	0.378603
C	0.840045	1.269864	-0.492341
C	2.724479	-0.148421	-0.428185
C	2.131177	1.006201	-0.898553
C	-2.038384	-0.758586	-4.204199
C	-1.420945	1.277366	1.817223
C	-2.844202	1.612320	1.911537
C	-3.331992	2.184080	3.011208
C	-4.752332	2.572484	3.204674
H	-1.040869	-1.488781	1.715488
H	-0.710820	-3.844497	1.433787
H	0.929811	-3.641883	0.880686
H	-0.451823	-4.127538	-1.028374
H	0.140038	-2.500021	-1.175037
H	-2.167507	-1.748463	-0.181452
H	-2.659108	-3.409169	-0.389009
H	-2.031074	-3.172711	-2.871705
H	-3.415672	-2.254471	-2.333060
H	0.039618	-2.677612	3.564180
H	1.635763	-2.330007	2.914181
H	0.615216	-1.010907	3.491520
H	-2.029803	-0.210719	-2.124258
H	-0.609346	-1.086507	-2.640007
H	2.536088	-1.942546	0.709207
H	2.658795	1.686051	-1.551242
H	-3.116893	-0.678594	-4.350245
H	-1.589820	0.175541	-4.542236
H	-1.677593	-1.553456	-4.858885
H	-3.476817	1.390352	1.061126
H	-2.651058	2.392074	3.830567
H	-5.371777	2.324062	2.344695
H	-5.169004	2.079258	4.085182
H	-4.830997	3.646288	3.386272

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	1.370280
O1	C17	1.358588
O2	N7	1.204419
O3	N7	1.205223
O4	N8	1.205477
O5	N8	1.204857
O6	C23	1.193817
N7	C19	1.460715
N8	C20	1.462612
C9	C10	1.537943
C9	C15	1.528363
C9	C13	1.510972
C9	H27	1.090216
C10	H29	1.095224
C10	C11	1.525709
C10	H28	1.094544
C11	H31	1.093311
C11	H30	1.093679
C11	C12	1.526452
C12	C14	1.527374
C12	H32	1.093524
C12	H33	1.094110
C13	C17	1.393064
C13	C18	1.388902
C14	C16	1.526130
C14	H35	1.094170
C14	H34	1.095728
C15	H38	1.088956
C15	H37	1.091484
C15	H36	1.090681
C16	H40	1.093909
C16	C22	1.521315
C16	H39	1.094537
C17	C19	1.394793
C18	H41	1.081306
C18	C20	1.381889
C19	C21	1.378966
C20	C21	1.380726
C21	H42	1.080083
C22	H43	1.091288
C22	H45	1.091147
C22	H44	1.089987
C23	C24	1.465179
C24	H46	1.082899
C24	C25	1.331963
C25	C26	1.485144
C25	H47	1.085487
C26	H48	1.088572
C26	H50	1.091889
C26	H49	1.091871

Total SCF energy

	Value	Units
Total Energy	-1261.15741824	Eh
Nuclear Repulsion	2513.04830345	Eh
Electronic Energy	-3774.20572169	Eh
One Electron Energy	-6713.21618234	Eh
Two Electron Energy	2939.01046065	Eh
Potential Energy	-2517.19864857	Eh
Kinetic Energy	1256.04123033	Eh
Virial Ratio	2.00407326
Dispersion correction	-0.027685375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.46596	30.28724	-2.17872
y	-23.21662	22.27743	-0.93919
z	0.39850	0.72363	1.12213
μ [Debye]			6.67099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15741824	Eh
Final Single Point Energy	-1261.18510362
Nuclear Repulsion	2513.04830345	Eh
Dispersion correction	-0.027685375	Eh

Report data

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