meptyl-dinocap_CONF85_gas

Title:	meptyl-dinocap_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422017
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_CONF85_gas
O	-0.620100	0.779835	1.192860
O	0.377852	3.269560	1.122019
O	1.590165	3.625036	-0.607056
O	5.093018	0.397061	-1.259749
O	4.691914	-1.670252	-0.871222
O	-1.416153	1.581649	-0.745825
N	1.099781	2.908760	0.226067
N	4.391930	-0.502383	-0.871264
C	0.064395	-1.939896	1.109635
C	0.121297	-3.223461	0.276075
C	-0.184259	-3.057966	-1.211431
C	-1.510368	-2.371925	-1.529824
C	0.970166	-0.845822	0.591237
C	-2.730534	-3.074205	-0.943568
C	0.398640	-2.226826	2.575538
C	-4.063185	-2.493941	-1.409112
C	0.585767	0.495771	0.642945
C	2.234066	-1.148812	0.106228
C	1.445524	1.489115	0.165678
C	3.069462	-0.150112	-0.357582
C	2.685618	1.174865	-0.351898
C	-4.301110	-1.058698	-0.958449
C	-1.573466	1.388869	0.423787
C	-2.749492	1.707142	1.234366
C	-3.821071	2.265152	0.672674
C	-5.064001	2.632496	1.396399
H	-0.964399	-1.576451	1.074998
H	-0.591179	-3.924155	0.720280
H	1.096754	-3.707495	0.392208
H	-0.175827	-4.051216	-1.670139
H	0.622188	-2.502205	-1.697747
H	-1.618453	-2.326822	-2.617935
H	-1.475019	-1.328847	-1.204357
H	-2.690586	-4.134941	-1.212597
H	-2.698221	-3.043138	0.151433
H	-0.269249	-2.989681	2.977856
H	1.421962	-2.590905	2.682689
H	0.295740	-1.334438	3.192687
H	-4.120751	-2.549949	-2.500305
H	-4.872313	-3.125473	-1.033104
H	2.566233	-2.176867	0.076505
H	3.336403	1.949204	-0.730498
H	-4.231942	-0.970488	0.127861
H	-3.578899	-0.365485	-1.390107
H	-5.293825	-0.714496	-1.250904
H	-2.713995	1.483954	2.293440
H	-3.796680	2.471480	-0.392818
H	-5.014665	2.393961	2.457322
H	-5.263501	3.700862	1.292139
H	-5.922813	2.114548	0.964449

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	1.367956
O1	C17	1.355439
O2	N7	1.205856
O3	N7	1.203172
O4	N8	1.204759
O5	N8	1.205781
O6	C23	1.195786
N7	C19	1.462387
N8	C20	1.461809
C9	C15	1.530660
C9	C10	1.531535
C9	C13	1.512004
C9	H27	1.091654
C10	H28	1.093578
C10	H29	1.095122
C10	C11	1.527556
C11	H31	1.093495
C11	H30	1.094089
C11	C12	1.526627
C12	H32	1.094396
C12	H33	1.093247
C12	C14	1.525024
C13	C18	1.387256
C13	C17	1.396534
C14	H35	1.095918
C14	H34	1.095049
C14	C16	1.526236
C15	H38	1.089870
C15	H37	1.091432
C15	H36	1.090818
C16	H40	1.093116
C16	H39	1.094145
C16	C22	1.523032
C17	C19	1.397748
C18	C20	1.382175
C18	H41	1.080794
C19	C21	1.380026
C20	C21	1.379468
C21	H42	1.080028
C22	H45	1.090637
C22	H43	1.092078
C22	H44	1.090166
C23	C24	1.463343
C24	H46	1.082918
C24	C25	1.332349
C25	H47	1.085559
C25	C26	1.484451
C26	H48	1.088527
C26	H49	1.091822
C26	H50	1.091975

Total SCF energy

	Value	Units
Total Energy	-1261.15723749	Eh
Nuclear Repulsion	2503.73225460	Eh
Electronic Energy	-3764.88949209	Eh
One Electron Energy	-6694.57031428	Eh
Two Electron Energy	2929.68082219	Eh
Potential Energy	-2517.18847144	Eh
Kinetic Energy	1256.03123395	Eh
Virial Ratio	2.00408111
Dispersion correction	-0.028167073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.73439	41.41296	-2.32143
y	-27.76084	26.65054	-1.11029
z	2.25444	-1.09525	1.15919
μ [Debye]			7.17378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15723749	Eh
Final Single Point Energy	-1261.18540456
Nuclear Repulsion	2503.7322546	Eh
Dispersion correction	-0.028167073	Eh

Report data

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