meptyl-dinocap_CONF812_gas

Title:	meptyl-dinocap_CONF812_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422026
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_CONF812_gas
O	-1.018022	1.304393	0.916953
O	1.827126	3.716697	-0.586886
O	-0.288699	3.386929	-0.611148
O	4.449965	-0.157888	-1.689731
O	3.844065	-2.073115	-0.947807
O	0.060504	2.628000	2.374210
N	0.852586	3.018123	-0.487610
N	3.685094	-0.889573	-1.114383
C	-0.575143	-1.461298	1.354417
C	-1.069870	-2.608099	0.466706
C	-1.815099	-2.139054	-0.777165
C	-2.380940	-3.270105	-1.631697
C	0.384086	-0.560831	0.607638
C	-1.316937	-4.151562	-2.277426
C	0.074981	-1.982944	2.636428
C	-1.877087	-5.244758	-3.184078
C	0.143805	0.801906	0.433273
C	1.551141	-1.097303	0.081173
C	1.079574	1.594711	-0.240109
C	2.462964	-0.295143	-0.576081
C	2.249477	1.059040	-0.736629
C	-2.588910	-4.722149	-4.424943
C	-0.968331	2.276328	1.878774
C	-2.319175	2.752959	2.182201
C	-2.507803	3.706824	3.092894
C	-3.827862	4.279906	3.458803
H	-1.449507	-0.875957	1.642961
H	-1.733340	-3.237954	1.068088
H	-0.226701	-3.249073	0.191192
H	-1.154765	-1.523386	-1.396561
H	-2.632478	-1.480506	-0.467235
H	-3.008742	-2.826494	-2.408637
H	-3.049080	-3.891536	-1.024813
H	-0.628875	-3.522363	-2.853564
H	-0.710129	-4.625630	-1.501053
H	-0.635070	-2.586960	3.202410
H	0.942631	-2.610430	2.425277
H	0.405831	-1.165787	3.277422
H	-1.055702	-5.895474	-3.494458
H	-2.559213	-5.878322	-2.608838
H	1.754946	-2.153002	0.194074
H	2.970326	1.684703	-1.241962
H	-1.934601	-4.072604	-5.009273
H	-2.901005	-5.540930	-5.073407
H	-3.483488	-4.150140	-4.177747
H	-3.146680	2.323176	1.631516
H	-1.639930	4.109969	3.605373
H	-3.843537	5.352867	3.257371
H	-4.648335	3.816826	2.913648
H	-4.013662	4.164518	4.528356

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	1.355095
O1	C23	1.368293
O2	N7	1.203158
O3	N7	1.205741
O4	N8	1.204747
O5	N8	1.205733
O6	C23	1.194835
N7	C19	1.462492
N8	C20	1.461752
C9	C13	1.512825
C9	C15	1.529159
C9	C10	1.532298
C9	H27	1.091052
C10	C11	1.524003
C10	H28	1.094792
C10	H29	1.094390
C11	H30	1.094870
C11	H31	1.094464
C11	C12	1.526328
C12	C14	1.525134
C12	H32	1.092960
C12	H33	1.095854
C13	C17	1.394701
C13	C18	1.388159
C14	C16	1.526717
C14	H34	1.096018
C14	H35	1.093486
C15	H38	1.089991
C15	H37	1.091394
C15	H36	1.090570
C16	H40	1.094349
C16	H39	1.092905
C16	C22	1.523010
C17	C19	1.399159
C18	H41	1.081103
C18	C20	1.380893
C19	C21	1.379184
C20	C21	1.380277
C21	H42	1.080018
C22	H43	1.091545
C22	H45	1.090216
C22	H44	1.090097
C23	C24	1.464249
C24	H46	1.082927
C24	C25	1.332216
C25	C26	1.484880
C25	H47	1.085525
C26	H49	1.088491
C26	H48	1.091818
C26	H50	1.091687

Total SCF energy

	Value	Units
Total Energy	-1261.15754271	Eh
Nuclear Repulsion	2406.50884657	Eh
Electronic Energy	-3667.66638928	Eh
One Electron Energy	-6500.19534203	Eh
Two Electron Energy	2832.52895275	Eh
Potential Energy	-2517.19905957	Eh
Kinetic Energy	1256.04151686	Eh
Virial Ratio	2.00407313
Dispersion correction	-0.023912764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.29275	33.83025	-2.46250
y	-35.33414	34.60754	-0.72660
z	-2.73803	3.89448	1.15645
μ [Debye]			7.15742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15754271	Eh
Final Single Point Energy	-1261.18145547
Nuclear Repulsion	2406.50884657	Eh
Dispersion correction	-0.023912764	Eh

Report data

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