meptyl-dinocap_CONF964_gas

Title:	meptyl-dinocap_CONF964_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421997
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_CONF964_gas
O	-1.165964	0.738496	0.573066
O	0.736271	3.082963	-1.896183
O	-0.460267	3.201798	-0.123349
O	4.605129	-1.415910	-0.252877
O	4.773722	0.473093	-1.247244
O	-0.671690	1.497085	2.627931
N	0.341925	2.658847	-0.839307
N	4.161833	-0.359641	-0.628002
C	-0.095621	-1.789493	1.477468
C	-0.053096	-3.149581	0.767266
C	-0.486452	-3.140210	-0.695401
C	-1.929352	-2.700827	-0.918269
C	0.697441	-0.743638	0.728507
C	-2.388929	-2.826930	-2.369676
C	0.406228	-1.908564	2.917424
C	-1.624544	-1.965556	-3.373778
C	0.144997	0.473638	0.335314
C	2.026687	-0.988369	0.409180
C	0.907737	1.387401	-0.393305
C	2.765911	-0.064992	-0.305054
C	2.216977	1.124903	-0.738909
C	-1.724907	-0.469493	-3.109351
C	-1.480860	1.338543	1.764383
C	-2.902576	1.690879	1.788522
C	-3.437294	2.262654	2.866151
C	-4.859205	2.672844	2.989994
H	-1.138883	-1.473146	1.517815
H	-0.694441	-3.834155	1.331224
H	0.955638	-3.569312	0.841572
H	-0.358808	-4.150865	-1.095434
H	0.192949	-2.508669	-1.275204
H	-2.071681	-1.671731	-0.577157
H	-2.585763	-3.312388	-0.290319
H	-2.316071	-3.875708	-2.674390
H	-3.451772	-2.571875	-2.425289
H	-0.203810	-2.622632	3.471901
H	1.437959	-2.262852	2.953070
H	0.361353	-0.951303	3.433953
H	-0.572580	-2.262854	-3.399842
H	-2.012082	-2.177207	-4.373587
H	2.488877	-1.916529	0.715612
H	2.790729	1.831823	-1.319989
H	-1.265448	-0.188024	-2.161483
H	-1.225822	0.104941	-3.889742
H	-2.765907	-0.142772	-3.074744
H	-3.493260	1.485314	0.904399
H	-2.795807	2.454307	3.720695
H	-4.929722	3.746053	3.177553
H	-5.437659	2.442304	2.097215
H	-5.328407	2.179347	3.843319

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	1.370566
O1	C17	1.358416
O2	N7	1.205143
O3	N7	1.204535
O4	N8	1.205377
O5	N8	1.204705
O6	C23	1.193988
N7	C19	1.461382
N8	C20	1.462775
C9	C10	1.534938
C9	C15	1.529544
C9	C13	1.511192
C9	H27	1.090917
C10	H29	1.095098
C10	C11	1.525543
C10	H28	1.094538
C11	H31	1.093893
C11	H30	1.094414
C11	C12	1.524693
C12	H32	1.093459
C12	H33	1.095081
C12	C14	1.527644
C13	C17	1.393397
C13	C18	1.388797
C14	H35	1.094432
C14	H34	1.094575
C14	C16	1.527897
C15	H38	1.088653
C15	H37	1.091448
C15	H36	1.090635
C16	H39	1.093478
C16	H40	1.092978
C16	C22	1.522563
C17	C19	1.395572
C18	H41	1.081204
C18	C20	1.381741
C19	C21	1.379296
C20	C21	1.380365
C21	H42	1.080084
C22	H45	1.091616
C22	H43	1.090312
C22	H44	1.089986
C23	C24	1.464923
C24	H46	1.082976
C24	C25	1.331966
C25	C26	1.485067
C25	H47	1.085579
C26	H48	1.091755
C26	H50	1.091720
C26	H49	1.088491

Total SCF energy

	Value	Units
Total Energy	-1261.15754783	Eh
Nuclear Repulsion	2509.81489722	Eh
Electronic Energy	-3770.97244506	Eh
One Electron Energy	-6706.76085064	Eh
Two Electron Energy	2935.78840558	Eh
Potential Energy	-2517.19684367	Eh
Kinetic Energy	1256.03929584	Eh
Virial Ratio	2.00407491
Dispersion correction	-0.027730342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.86720	30.61638	-2.25082
y	-24.94815	23.96481	-0.98334
z	-0.23667	1.14426	0.90759
μ [Debye]			6.65587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15754783	Eh
Final Single Point Energy	-1261.18527817
Nuclear Repulsion	2509.81489722	Eh
Dispersion correction	-0.027730342	Eh

Report data

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