meptyl-dinocap_CONF1770_gas

Title:	meptyl-dinocap_CONF1770_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422170
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_CONF1770_gas
O	-1.259902	0.985811	0.835644
O	0.468899	2.990432	-2.042923
O	-0.407574	3.312645	-0.115253
O	3.988190	-1.905685	-0.812422
O	4.200547	-0.095844	-1.937230
O	-0.342061	1.762451	2.731968
N	0.200802	2.651772	-0.917735
N	3.614509	-0.816891	-1.170515
C	-0.335258	-1.601091	1.723459
C	-0.608798	-2.992664	1.137627
C	-1.557353	-3.057365	-0.057686
C	-1.016862	-2.524451	-1.382022
C	0.426386	-0.699724	0.779389
C	-1.903782	-2.901467	-2.563326
C	0.421592	-1.709833	3.050226
C	-1.496774	-2.242232	-3.878009
C	-0.044489	0.557491	0.405583
C	1.643768	-1.120676	0.262263
C	0.680030	1.336495	-0.497410
C	2.343832	-0.333129	-0.631314
C	1.867562	0.894749	-1.044016
C	-0.089933	-2.597547	-4.340496
C	-1.299782	1.662436	2.025642
C	-2.650889	2.174960	2.268901
C	-2.927983	2.839069	3.389724
C	-4.256240	3.408299	3.732210
H	-1.308239	-1.151312	1.931273
H	-1.039047	-3.591167	1.945615
H	0.334792	-3.488360	0.885109
H	-2.491059	-2.541249	0.189892
H	-1.831386	-4.107509	-0.199794
H	-0.005323	-2.911744	-1.539742
H	-0.921177	-1.436086	-1.350497
H	-1.900627	-3.990313	-2.684672
H	-2.938899	-2.627720	-2.334932
H	1.381726	-2.213518	2.922455
H	0.612492	-0.727547	3.479117
H	-0.157624	-2.288474	3.770618
H	-2.212684	-2.529918	-4.652206
H	-1.583737	-1.155869	-3.778544
H	2.043586	-2.083094	0.549744
H	2.407106	1.497076	-1.760027
H	0.119838	-2.176017	-5.323511
H	0.672894	-2.217953	-3.659893
H	0.042599	-3.678819	-4.411836
H	-3.404047	2.006824	1.509073
H	-2.131702	2.985558	4.112915
H	-4.619765	2.994383	4.674812
H	-4.180588	4.487503	3.878566
H	-5.001601	3.218282	2.962114

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	1.369492
O1	C17	1.358543
O2	N7	1.205245
O3	N7	1.204513
O4	N8	1.205546
O5	N8	1.204658
O6	C23	1.194206
N7	C19	1.461604
N8	C20	1.462663
C9	C15	1.531325
C9	C13	1.511235
C9	C10	1.534438
C9	H27	1.091870
C10	C11	1.527323
C10	H28	1.093693
C10	H29	1.095373
C11	H30	1.095207
C11	H31	1.094574
C11	C12	1.526432
C12	H33	1.093018
C12	C14	1.524548
C12	H32	1.094570
C13	C18	1.388034
C13	C17	1.393572
C14	H34	1.095591
C14	H35	1.094792
C14	C16	1.525987
C15	H36	1.091733
C15	H38	1.090542
C15	H37	1.088704
C16	H40	1.094368
C16	H39	1.093010
C16	C22	1.522939
C17	C19	1.395411
C18	C20	1.381593
C18	H41	1.081087
C19	C21	1.379909
C20	C21	1.380160
C21	H42	1.080082
C22	H43	1.089959
C22	H45	1.091697
C22	H44	1.090512
C23	C24	1.465383
C24	H46	1.082984
C24	C25	1.331941
C25	H47	1.085600
C25	C26	1.485122
C26	H50	1.088447
C26	H49	1.091707
C26	H48	1.091776

Total SCF energy

	Value	Units
Total Energy	-1261.15602622	Eh
Nuclear Repulsion	2484.78993889	Eh
Electronic Energy	-3745.94596511	Eh
One Electron Energy	-6656.77242944	Eh
Two Electron Energy	2910.82646433	Eh
Potential Energy	-2517.19913147	Eh
Kinetic Energy	1256.04310525	Eh
Virial Ratio	2.00407066
Dispersion correction	-0.026310783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.35990	24.20824	-2.15166
y	-26.11970	25.42161	-0.69809
z	0.82609	0.50980	1.33589
μ [Debye]			6.67752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15602622	Eh
Final Single Point Energy	-1261.182337
Nuclear Repulsion	2484.78993889	Eh
Dispersion correction	-0.026310783	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License