meptyl-dinocap_CONF804_gas

Title:	meptyl-dinocap_CONF804_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422029
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_CONF804_gas
O	-1.351629	0.991243	-0.180353
O	-0.401843	2.280667	1.991932
O	1.580046	3.019291	1.650962
O	4.699857	-0.407053	0.319175
O	4.051299	-1.934407	-1.034618
O	-0.770028	3.018175	-0.955692
N	0.680777	2.243229	1.461893
N	3.861420	-0.967333	-0.339999
C	-0.839746	-1.262552	-1.859412
C	-2.051904	-1.796061	-1.081003
C	-1.729109	-2.537737	0.211958
C	-0.834505	-3.758704	0.032211
C	0.202983	-0.566156	-1.009132
C	-0.669100	-4.592079	1.301221
C	-1.278012	-0.409875	-3.051517
C	-0.082676	-3.844438	2.497697
C	-0.074779	0.542721	-0.206374
C	1.504956	-1.045159	-1.030409
C	0.942742	1.132744	0.547797
C	2.502264	-0.433773	-0.292362
C	2.240143	0.663435	0.499495
C	1.272944	-3.206743	2.225729
C	-1.618119	2.283340	-0.546386
C	-3.045111	2.565146	-0.378469
C	-3.536533	3.764201	-0.689021
C	-4.960244	4.159556	-0.543482
H	-0.327036	-2.134606	-2.276726
H	-2.587640	-2.470094	-1.757268
H	-2.744981	-0.981718	-0.863965
H	-2.673257	-2.854548	0.666273
H	-1.280749	-1.845665	0.930997
H	0.153473	-3.455438	-0.327837
H	-1.251747	-4.396868	-0.753761
H	-1.641020	-5.007452	1.585333
H	-0.030337	-5.450813	1.073301
H	-0.422571	-0.045596	-3.620014
H	-1.893446	-1.007412	-3.725224
H	-1.873868	0.450986	-2.751312
H	-0.782516	-3.077970	2.841777
H	0.011347	-4.547826	3.328884
H	1.741283	-1.905541	-1.641201
H	3.019389	1.140613	1.075410
H	1.988740	-3.936928	1.843427
H	1.203498	-2.401862	1.492625
H	1.695568	-2.777033	3.133941
H	-3.677004	1.778067	0.014457
H	-2.855423	4.517700	-1.072180
H	-5.050072	5.008334	0.137302
H	-5.366504	4.489009	-1.501690
H	-5.580873	3.349112	-0.165471

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	1.369128
O1	C17	1.353586
O2	N7	1.205989
O3	N7	1.202790
O4	N8	1.204741
O5	N8	1.205729
O6	C23	1.194476
N7	C19	1.461976
N8	C20	1.460911
C9	C15	1.529787
C9	C10	1.536190
C9	H27	1.094304
C9	C13	1.515001
C10	H29	1.091153
C10	H28	1.094837
C10	C11	1.525132
C11	C12	1.524266
C11	H30	1.094617
C11	H31	1.094078
C12	C14	1.527174
C12	H33	1.095032
C12	H32	1.094397
C13	C17	1.396847
C13	C18	1.387455
C14	H35	1.094253
C14	C16	1.527879
C14	H34	1.094478
C15	H38	1.089151
C15	H37	1.090729
C15	H36	1.089802
C16	C22	1.522605
C16	H40	1.092917
C16	H39	1.093453
C17	C19	1.397229
C18	H41	1.081284
C18	C20	1.383159
C19	C21	1.380519
C20	C21	1.378264
C21	H42	1.080093
C22	H44	1.090916
C22	H45	1.090005
C22	H43	1.091645
C23	C24	1.464212
C24	H46	1.083131
C24	C25	1.332543
C25	C26	1.484736
C25	H47	1.085579
C26	H48	1.091769
C26	H50	1.088528
C26	H49	1.091673

Total SCF energy

	Value	Units
Total Energy	-1261.15491582	Eh
Nuclear Repulsion	2512.63967807	Eh
Electronic Energy	-3773.79459389	Eh
One Electron Energy	-6712.40869715	Eh
Two Electron Energy	2938.61410325	Eh
Potential Energy	-2517.19080145	Eh
Kinetic Energy	1256.03588563	Eh
Virial Ratio	2.00407554
Dispersion correction	-0.028242644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.04156	26.38351	-2.65806
y	-25.83441	25.30281	-0.53159
z	-2.25091	1.44918	-0.80173
μ [Debye]			7.18508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15491582	Eh
Final Single Point Energy	-1261.18315847
Nuclear Repulsion	2512.63967807	Eh
Dispersion correction	-0.028242644	Eh

Report data

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