meptyl-dinocap_CONF921_gas

Title:	meptyl-dinocap_CONF921_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422003
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_CONF921_gas
O	-0.760844	0.903325	0.518340
O	0.011302	3.257731	-0.448876
O	2.037621	3.762635	0.023410
O	5.280962	0.349668	-0.888418
O	4.771371	-1.699327	-0.531250
O	-0.247532	1.934088	2.441332
N	1.146862	2.974476	-0.159616
N	4.506870	-0.524667	-0.592638
C	-0.076782	-1.820098	0.799922
C	-0.123722	-3.020547	-0.149873
C	-0.456991	-2.689492	-1.602528
C	-1.745576	-1.897291	-1.815156
C	0.898229	-0.755920	0.350377
C	-2.993907	-2.539728	-1.222574
C	0.269064	-2.258087	2.225138
C	-4.264996	-1.758313	-1.531241
C	0.534757	0.589070	0.277943
C	2.208359	-1.100951	0.050338
C	1.487759	1.555518	-0.056966
C	3.132939	-0.130383	-0.284581
C	2.795056	1.206913	-0.328776
C	-5.507643	-2.368428	-0.900034
C	-1.072568	1.633073	1.631721
C	-2.499488	1.948961	1.704799
C	-3.377855	1.713324	0.730824
C	-4.820975	2.060960	0.799113
H	-1.076284	-1.384689	0.827383
H	-0.861375	-3.722684	0.248615
H	0.827490	-3.561245	-0.117021
H	-0.519717	-3.629989	-2.157587
H	0.372553	-2.136361	-2.052377
H	-1.890541	-1.764681	-2.891452
H	-1.636002	-0.885388	-1.412447
H	-3.095561	-3.563313	-1.599962
H	-2.894007	-2.631009	-0.135565
H	1.253413	-2.727455	2.270780
H	0.272850	-1.412522	2.913083
H	-0.459682	-2.983737	2.588362
H	-4.146968	-0.727282	-1.181172
H	-4.396961	-1.691094	-2.614987
H	2.513040	-2.137594	0.091071
H	3.526889	1.962404	-0.574044
H	-6.402754	-1.792843	-1.136779
H	-5.671181	-3.387655	-1.253125
H	-5.420047	-2.410247	0.187028
H	-2.801556	2.432111	2.625736
H	-3.043644	1.248600	-0.190422
H	-5.080514	2.763143	0.004502
H	-5.436253	1.172989	0.639778
H	-5.097576	2.505767	1.753111

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	1.367231
O1	C17	1.354669
O2	N7	1.205571
O3	N7	1.203389
O4	N8	1.204643
O5	N8	1.205635
O6	C23	1.194472
N7	C19	1.462939
N8	C20	1.462206
C9	C13	1.511692
C9	C15	1.530583
C9	C10	1.531467
C9	H27	1.090568
C10	H29	1.094641
C10	C11	1.526719
C10	H28	1.093582
C11	H30	1.093874
C11	H31	1.093829
C11	C12	1.527496
C12	C14	1.523880
C12	H32	1.094081
C12	H33	1.094591
C13	C17	1.395119
C13	C18	1.387628
C14	H35	1.095400
C14	H34	1.095665
C14	C16	1.523664
C15	H37	1.090075
C15	H36	1.091482
C15	H38	1.090674
C16	H40	1.093818
C16	C22	1.521458
C16	H39	1.095219
C17	C19	1.397998
C18	H41	1.081258
C18	C20	1.381673
C19	C21	1.380011
C20	C21	1.380029
C21	H42	1.080047
C22	H45	1.091387
C22	H43	1.090216
C22	H44	1.090982
C23	C24	1.463293
C24	C25	1.332547
C24	H46	1.082961
C25	C26	1.485971
C25	H47	1.084601
C26	H50	1.088335
C26	H49	1.091992
C26	H48	1.091709

Total SCF energy

	Value	Units
Total Energy	-1261.15655825	Eh
Nuclear Repulsion	2488.53814837	Eh
Electronic Energy	-3749.69470663	Eh
One Electron Energy	-6663.77069734	Eh
Two Electron Energy	2914.07599071	Eh
Potential Energy	-2517.19687894	Eh
Kinetic Energy	1256.04032069	Eh
Virial Ratio	2.00407331
Dispersion correction	-0.027420687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.89521	46.25121	-2.64401
y	-29.93431	28.55492	-1.37939
z	-3.71965	3.60257	-0.11708
μ [Debye]			7.58597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15655825	Eh
Final Single Point Energy	-1261.18397894
Nuclear Repulsion	2488.53814837	Eh
Dispersion correction	-0.027420687	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License