meptyl-dinocap_CONF1068_gas

Title:	meptyl-dinocap_CONF1068_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422237
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_CONF1068_gas
O	-0.469515	1.471837	-0.704369
O	2.106212	3.073545	1.923889
O	0.851214	3.599115	0.269806
O	4.532319	-2.162272	-0.181535
O	5.193904	-0.496808	0.991020
O	-1.071139	1.496614	1.459229
N	1.526336	2.823787	0.899823
N	4.382079	-1.072615	0.312017
C	-0.088634	-1.131782	-1.816342
C	-1.420943	-1.422667	-1.113344
C	-1.275887	-2.040000	0.271677
C	-2.611065	-2.318820	0.957765
C	0.930516	-0.402538	-0.964660
C	-3.548249	-3.270479	0.218009
C	-0.297716	-0.450196	-3.169596
C	-2.958456	-4.650836	-0.046639
C	0.711159	0.868242	-0.427544
C	2.150756	-1.013593	-0.715617
C	1.695917	1.477648	0.353862
C	3.111177	-0.394874	0.064254
C	2.895947	0.848160	0.619348
C	-3.959786	-5.604219	-0.682792
C	-1.308976	1.794506	0.326304
C	-2.487274	2.495708	-0.186869
C	-3.454628	2.884110	0.643079
C	-4.678999	3.617164	0.233117
H	0.361256	-2.108890	-2.022534
H	-1.971297	-2.107068	-1.766357
H	-2.037561	-0.521742	-1.059043
H	-0.701026	-1.371998	0.917713
H	-0.686591	-2.960305	0.199889
H	-3.125067	-1.366560	1.121303
H	-2.409949	-2.722726	1.954228
H	-4.462510	-3.383651	0.808965
H	-3.869232	-2.826282	-0.730166
H	-0.779531	0.521007	-3.070146
H	0.647947	-0.304906	-3.691969
H	-0.932569	-1.070797	-3.803259
H	-2.081223	-4.565302	-0.695018
H	-2.594715	-5.075278	0.894455
H	2.344729	-1.993907	-1.127880
H	3.642031	1.324354	1.238363
H	-3.521486	-6.585936	-0.863295
H	-4.831881	-5.745705	-0.042375
H	-4.317261	-5.222439	-1.640756
H	-2.536464	2.698291	-1.249481
H	-3.347473	2.662596	1.700227
H	-5.573724	3.062888	0.523934
H	-4.732943	4.580026	0.745461
H	-4.717299	3.796694	-0.839782

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	1.354603
O1	C23	1.367880
O2	N7	1.203057
O3	N7	1.205755
O4	N8	1.205619
O5	N8	1.204848
O6	C23	1.195335
N7	C19	1.462505
N8	C20	1.461476
C9	H27	1.095288
C9	C15	1.529566
C9	C13	1.515198
C9	C10	1.534232
C10	C11	1.523294
C10	H28	1.094404
C10	H29	1.093084
C11	H30	1.092728
C11	H31	1.095164
C11	C12	1.526813
C12	H33	1.093858
C12	C14	1.526829
C12	H32	1.094414
C13	C18	1.387226
C13	C17	1.396958
C14	H34	1.094491
C14	H35	1.095161
C14	C16	1.524231
C15	H38	1.090740
C15	H37	1.090074
C15	H36	1.088702
C16	H39	1.094189
C16	C22	1.521937
C16	H40	1.094585
C17	C19	1.397039
C18	C20	1.383264
C18	H41	1.081019
C19	C21	1.380873
C20	C21	1.378255
C21	H42	1.080084
C22	H44	1.091193
C22	H43	1.090164
C22	H45	1.091439
C23	C24	1.464041
C24	H46	1.082868
C24	C25	1.332458
C25	H47	1.085409
C25	C26	1.484763
C26	H50	1.088490
C26	H49	1.092021
C26	H48	1.091938

Total SCF energy

	Value	Units
Total Energy	-1261.15627565	Eh
Nuclear Repulsion	2451.82331256	Eh
Electronic Energy	-3712.97958821	Eh
One Electron Energy	-6590.76895006	Eh
Two Electron Energy	2877.78936185	Eh
Potential Energy	-2517.19042148	Eh
Kinetic Energy	1256.03414583	Eh
Virial Ratio	2.00407802
Dispersion correction	-0.026055534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.36952	46.89884	-2.47068
y	-29.24208	29.01470	-0.22738
z	-11.61360	10.31298	-1.30062
μ [Debye]			7.12048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15627565	Eh
Final Single Point Energy	-1261.18233118
Nuclear Repulsion	2451.82331256	Eh
Dispersion correction	-0.026055534	Eh

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