meptyl-dinocap_CONF510_gas

Title:	meptyl-dinocap_CONF510_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422082
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_CONF510_gas
O	-0.401674	1.096037	1.601026
O	0.671854	3.487502	1.039733
O	1.536036	3.566432	-0.917898
O	4.683353	0.053723	-1.844904
O	4.270937	-1.927044	-1.143358
O	-1.531111	1.696709	-0.243116
N	1.188310	2.981971	0.074661
N	4.033604	-0.747573	-1.222697
C	0.133737	-1.676260	1.700661
C	-0.258913	-2.894749	0.860208
C	-1.043637	-2.556270	-0.400394
C	-1.480142	-3.802775	-1.162465
C	0.969448	-0.689214	0.916121
C	-2.165021	-3.516372	-2.494946
C	0.874098	-2.088528	2.973817
C	-3.475044	-2.745051	-2.379085
C	0.661078	0.670515	0.875901
C	2.095235	-1.130207	0.234510
C	1.453065	1.544385	0.123912
C	2.862989	-0.249663	-0.502357
C	2.548321	1.091834	-0.582144
C	-4.172274	-2.576576	-3.721375
C	-1.465896	1.656450	0.949266
C	-2.449331	2.141196	1.920112
C	-3.577584	2.717445	1.508220
C	-4.627207	3.261495	2.406885
H	-0.792590	-1.184272	2.001889
H	-0.860429	-3.553000	1.494966
H	0.629713	-3.480051	0.599028
H	-0.440770	-1.924428	-1.060501
H	-1.916242	-1.954702	-0.127655
H	-2.147986	-4.399536	-0.531596
H	-0.601984	-4.430059	-1.345660
H	-1.477749	-2.965634	-3.146069
H	-2.358010	-4.467278	-3.001264
H	0.263729	-2.770700	3.566571
H	1.810791	-2.599172	2.743439
H	1.110444	-1.225141	3.595470
H	-4.140232	-3.265643	-1.682486
H	-3.291762	-1.759087	-1.944074
H	2.365737	-2.176663	0.264552
H	3.143423	1.773585	-1.171679
H	-4.410889	-3.543087	-4.168379
H	-5.104475	-2.020236	-3.622639
H	-3.541127	-2.036113	-4.428583
H	-2.220003	2.032959	2.972955
H	-3.750904	2.809381	0.440562
H	-4.383720	3.128911	3.459466
H	-4.771960	4.327224	2.219264
H	-5.587636	2.780919	2.210731

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	1.355108
O1	C23	1.367999
O2	N7	1.205675
O3	N7	1.203196
O4	N8	1.204737
O5	N8	1.205725
O6	C23	1.194843
N7	C19	1.462592
N8	C20	1.461897
C9	H27	1.091271
C9	C10	1.531421
C9	C15	1.529387
C9	C13	1.512672
C10	H29	1.095650
C10	C11	1.522983
C10	H28	1.094547
C11	C12	1.524816
C11	H31	1.094399
C11	H30	1.094721
C12	H32	1.095507
C12	C14	1.525317
C12	H33	1.094626
C13	C17	1.394838
C13	C18	1.387971
C14	C16	1.524638
C14	H35	1.094452
C14	H34	1.095270
C15	H38	1.089839
C15	H37	1.091433
C15	H36	1.090535
C16	H39	1.094870
C16	C22	1.521925
C16	H40	1.093139
C17	C19	1.398706
C18	H41	1.081270
C18	C20	1.381223
C19	C21	1.379458
C20	C21	1.380216
C21	H42	1.080038
C22	H44	1.090074
C22	H45	1.091142
C22	H43	1.091281
C23	C24	1.464467
C24	H46	1.082952
C24	C25	1.332168
C25	H47	1.085535
C25	C26	1.485024
C26	H48	1.088481
C26	H49	1.091757
C26	H50	1.091720

Total SCF energy

	Value	Units
Total Energy	-1261.15895029	Eh
Nuclear Repulsion	2429.30077369	Eh
Electronic Energy	-3690.45972398	Eh
One Electron Energy	-6545.83186250	Eh
Two Electron Energy	2855.37213852	Eh
Potential Energy	-2517.19962577	Eh
Kinetic Energy	1256.04067548	Eh
Virial Ratio	2.00407493
Dispersion correction	-0.023964352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.95208	38.90395	-2.04814
y	-30.45638	29.66130	-0.79507
z	-0.51755	2.24189	1.72434
μ [Debye]			7.09901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15895029	Eh
Final Single Point Energy	-1261.18291464
Nuclear Repulsion	2429.30077369	Eh
Dispersion correction	-0.023964352	Eh

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