meptyl-dinocap_CONF476_gas

Title:	meptyl-dinocap_CONF476_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422087
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_CONF476_gas
O	-0.864718	1.428138	0.643697
O	0.162431	3.583697	-0.571044
O	2.263919	3.806998	-0.226129
O	4.890229	-0.093095	-1.199906
O	4.114030	-2.025407	-0.700519
O	0.022731	2.559079	2.367383
N	1.259497	3.151172	-0.319870
N	4.021289	-0.827717	-0.804254
C	-0.588161	-1.372960	0.942513
C	-0.920797	-2.516932	-0.021173
C	-1.426831	-2.047277	-1.379522
C	-1.693215	-3.180198	-2.366334
C	0.502099	-0.473108	0.403532
C	-2.800539	-4.140448	-1.948034
C	-0.190289	-1.901130	2.322044
C	-3.099465	-5.195991	-3.005655
C	0.339232	0.908484	0.301501
C	1.719342	-1.023103	0.026245
C	1.395147	1.704002	-0.156029
C	2.749504	-0.218276	-0.419118
C	2.609585	1.151946	-0.506903
C	-4.193639	-6.165551	-2.583842
C	-0.929434	2.305723	1.691298
C	-2.293003	2.820351	1.833435
C	-2.591322	3.676635	2.809516
C	-3.932877	4.272701	3.032963
H	-1.497889	-0.782535	1.062805
H	-1.676346	-3.141178	0.463273
H	-0.047953	-3.166129	-0.155374
H	-0.697660	-1.364015	-1.824250
H	-2.341013	-1.460312	-1.239901
H	-0.767289	-3.742340	-2.529667
H	-1.951581	-2.744325	-3.336024
H	-2.533174	-4.643342	-1.013161
H	-3.712995	-3.572079	-1.734651
H	0.693400	-2.539245	2.267445
H	0.030845	-1.087832	3.013303
H	-0.998742	-2.494892	2.749993
H	-3.387169	-4.702295	-3.938710
H	-2.184016	-5.751630	-3.230232
H	1.868154	-2.091919	0.090583
H	3.421665	1.778422	-0.845185
H	-5.130422	-5.642964	-2.383353
H	-4.391225	-6.908237	-3.356972
H	-3.918216	-6.703285	-1.675085
H	-3.036956	2.496883	1.116040
H	-1.803212	3.973962	3.494314
H	-4.293306	4.041048	4.037197
H	-3.879289	5.361337	2.968226
H	-4.669487	3.922140	2.312148

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	1.368142
O1	C17	1.355225
O2	N7	1.205703
O3	N7	1.203228
O4	N8	1.204685
O5	N8	1.205746
O6	C23	1.194947
N7	C19	1.462719
N8	C20	1.461911
C9	C13	1.512911
C9	C15	1.529827
C9	C10	1.532322
C9	H27	1.091181
C10	H29	1.096049
C10	C11	1.523732
C10	H28	1.093264
C11	H31	1.095331
C11	C12	1.525866
C11	H30	1.093764
C12	H33	1.094092
C12	C14	1.524212
C12	H32	1.095454
C13	C17	1.394895
C13	C18	1.387992
C14	H34	1.094703
C14	H35	1.095971
C14	C16	1.523841
C15	H37	1.090043
C15	H36	1.091365
C15	H38	1.090546
C16	H39	1.094121
C16	H40	1.094174
C16	C22	1.521575
C17	C19	1.398978
C18	H41	1.081042
C18	C20	1.381061
C19	C21	1.379398
C20	C21	1.380142
C21	H42	1.079991
C22	H43	1.091263
C22	H44	1.090116
C22	H45	1.091263
C23	C24	1.464365
C24	H46	1.082937
C24	C25	1.332273
C25	H47	1.085573
C25	C26	1.484922
C26	H49	1.091875
C26	H48	1.091814
C26	H50	1.088605

Total SCF energy

	Value	Units
Total Energy	-1261.15880324	Eh
Nuclear Repulsion	2383.11584018	Eh
Electronic Energy	-3644.27464342	Eh
One Electron Energy	-6453.35814279	Eh
Two Electron Energy	2809.08349937	Eh
Potential Energy	-2517.19817972	Eh
Kinetic Energy	1256.03937648	Eh
Virial Ratio	2.00407585
Dispersion correction	-0.023416548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.55026	41.90020	-2.65006
y	-38.43925	37.74941	-0.68984
z	-3.29209	4.01889	0.72681
μ [Debye]			7.20139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15880324	Eh
Final Single Point Energy	-1261.18221979
Nuclear Repulsion	2383.11584018	Eh
Dispersion correction	-0.023416548	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License