meptyl-dinocap_CONF798_gas

Title:	meptyl-dinocap_CONF798_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422031
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_CONF798_gas
O	-0.898526	1.259579	0.473645
O	0.106980	3.431893	-0.741210
O	2.159608	3.770227	-0.232304
O	4.310383	-1.978069	-0.479471
O	5.029444	-0.018962	-0.959557
O	-0.178930	2.492756	2.205648
N	1.200113	3.062016	-0.392086
N	4.170793	-0.787397	-0.607945
C	-0.513112	-1.521524	0.844617
C	-0.748268	-2.668531	-0.143932
C	-1.191022	-2.205027	-1.525709
C	-1.314282	-3.335537	-2.544672
C	0.568396	-0.578440	0.365872
C	-2.278192	-4.458893	-2.170074
C	-0.170789	-2.044994	2.240424
C	-3.712618	-4.002389	-1.932363
C	0.348304	0.791434	0.222934
C	1.831413	-1.077007	0.077608
C	1.393386	1.627305	-0.184545
C	2.849820	-0.232414	-0.318385
C	2.652415	1.127838	-0.444457
C	-4.662884	-5.165504	-1.686447
C	-1.072556	2.167830	1.482074
C	-2.465715	2.616961	1.519795
C	-2.858823	3.516502	2.420449
C	-4.236907	4.058171	2.531637
H	-1.449631	-0.966661	0.919837
H	-1.509056	-3.323586	0.290450
H	0.153379	-3.285912	-0.229330
H	-0.476057	-1.474478	-1.914779
H	-2.140576	-1.667956	-1.438708
H	-0.322309	-3.764630	-2.716404
H	-1.624153	-2.907415	-3.502561
H	-2.271198	-5.200958	-2.974321
H	-1.914597	-4.989153	-1.283770
H	-0.026500	-1.228864	2.948400
H	-0.975117	-2.677566	2.617376
H	0.742085	-2.643080	2.234026
H	-3.752882	-3.319138	-1.078633
H	-4.056575	-3.423826	-2.795494
H	2.025003	-2.136442	0.172531
H	3.454594	1.786168	-0.743727
H	-4.357795	-5.749584	-0.816445
H	-5.682260	-4.821789	-1.510370
H	-4.687202	-5.843197	-2.541250
H	-3.151179	2.212679	0.785324
H	-2.125303	3.896478	3.124713
H	-4.915529	3.623841	1.799745
H	-4.640972	3.876550	3.529389
H	-4.230477	5.141290	2.394363

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	1.355212
O1	C23	1.368260
O2	N7	1.205668
O3	N7	1.203214
O4	N8	1.205691
O5	N8	1.204743
O6	C23	1.194866
N7	C19	1.462472
N8	C20	1.461787
C9	C13	1.512701
C9	C15	1.529537
C9	C10	1.532368
C9	H27	1.091146
C10	H29	1.096093
C10	C11	1.523212
C10	H28	1.093884
C11	H31	1.094380
C11	C12	1.526935
C11	H30	1.093733
C12	H33	1.094011
C12	C14	1.526884
C12	H32	1.094360
C13	C17	1.394785
C13	C18	1.388120
C14	H34	1.094314
C14	C16	1.523969
C14	H35	1.094948
C15	H37	1.090497
C15	H36	1.090008
C15	H38	1.091369
C16	C22	1.521945
C16	H40	1.094549
C16	H39	1.094216
C17	C19	1.398898
C18	H41	1.081152
C18	C20	1.381051
C19	C21	1.379194
C20	C21	1.380271
C21	H42	1.080024
C22	H44	1.090078
C22	H43	1.091390
C22	H45	1.091122
C23	C24	1.464252
C24	H46	1.082937
C24	C25	1.332248
C25	H47	1.085551
C25	C26	1.484885
C26	H48	1.088502
C26	H50	1.091802
C26	H49	1.091679

Total SCF energy

	Value	Units
Total Energy	-1261.15773934	Eh
Nuclear Repulsion	2405.35181139	Eh
Electronic Energy	-3666.50955072	Eh
One Electron Energy	-6497.79183517	Eh
Two Electron Energy	2831.28228445	Eh
Potential Energy	-2517.19865361	Eh
Kinetic Energy	1256.04091428	Eh
Virial Ratio	2.00407377
Dispersion correction	-0.024082743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.29551	42.62574	-2.66976
y	-36.29068	35.51869	-0.77199
z	-2.34988	2.91236	0.56249
μ [Debye]			7.20724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15773934	Eh
Final Single Point Energy	-1261.18182208
Nuclear Repulsion	2405.35181139	Eh
Dispersion correction	-0.024082743	Eh

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