meptyl-dinocap_CONF1331_gas

Title:	meptyl-dinocap_CONF1331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422197
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_CONF1331_gas
O	-0.758168	1.294084	1.065328
O	2.077588	3.724291	-0.437094
O	-0.041059	3.412552	-0.411810
O	4.015619	-2.078413	-1.012504
O	4.627613	-0.149093	-1.711869
O	0.333907	2.562142	2.558974
N	1.100030	3.031750	-0.328045
N	3.869103	-0.888149	-1.137685
C	-0.339681	-1.476763	1.422166
C	-1.088263	-2.377524	0.431326
C	-1.943079	-1.612842	-0.572351
C	-2.755534	-2.509350	-1.502289
C	0.626647	-0.569083	0.693404
C	-1.906062	-3.338614	-2.460507
C	0.370130	-2.299770	2.496646
C	-2.715073	-4.076746	-3.523304
C	0.394238	0.800094	0.554568
C	1.768532	-1.105283	0.115134
C	1.320778	1.601093	-0.120232
C	2.671539	-0.294617	-0.545362
C	2.472167	1.066071	-0.660059
C	-3.666910	-5.123330	-2.959676
C	-0.699848	2.230621	2.061424
C	-2.025024	2.725016	2.436021
C	-3.155950	2.424878	1.798264
C	-4.492446	2.959963	2.167526
H	-1.082873	-0.858050	1.927742
H	-1.728933	-3.055406	1.005144
H	-0.366357	-3.016947	-0.087270
H	-1.311464	-0.953783	-1.176950
H	-2.625731	-0.956296	-0.023392
H	-3.433064	-1.880393	-2.088769
H	-3.396547	-3.163399	-0.902899
H	-1.188303	-2.677042	-2.956541
H	-1.308785	-4.066501	-1.902283
H	-0.359312	-2.870141	3.072238
H	1.074683	-3.016684	2.072619
H	0.918483	-1.663015	3.190520
H	-3.279423	-3.350792	-4.116730
H	-2.024016	-4.559663	-4.218720
H	1.961838	-2.166260	0.189962
H	3.187738	1.697296	-1.166013
H	-3.133936	-5.849270	-2.342742
H	-4.447798	-4.678053	-2.342412
H	-4.163364	-5.674858	-3.758111
H	-2.022899	3.402924	3.280528
H	-3.127530	1.757568	0.943891
H	-4.450616	3.623635	3.029082
H	-4.925852	3.510535	1.330473
H	-5.183596	2.145423	2.392792

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	1.368470
O1	C17	1.353862
O2	N7	1.202965
O3	N7	1.205865
O4	N8	1.205763
O5	N8	1.204669
O6	C23	1.194199
N7	C19	1.462428
N8	C20	1.461946
C9	C10	1.534115
C9	C15	1.528293
C9	H27	1.091214
C9	C13	1.512867
C10	H29	1.094967
C10	C11	1.524079
C10	H28	1.095102
C11	C12	1.525973
C11	H31	1.094725
C11	H30	1.094914
C12	H32	1.094803
C12	C14	1.525603
C12	H33	1.094507
C13	C18	1.387735
C13	C17	1.395684
C14	H35	1.094611
C14	C16	1.526065
C14	H34	1.094945
C15	H38	1.089775
C15	H37	1.090944
C15	H36	1.090282
C16	H40	1.092873
C16	C22	1.522829
C16	H39	1.094374
C17	C19	1.398367
C18	C20	1.381614
C18	H41	1.081036
C19	C21	1.379623
C20	C21	1.379991
C21	H42	1.080035
C22	H45	1.090022
C22	H43	1.091631
C22	H44	1.090446
C23	C24	1.463161
C24	C25	1.332595
C24	H46	1.082939
C25	C26	1.486234
C25	H47	1.084465
C26	H48	1.088342
C26	H50	1.091746
C26	H49	1.091617

Total SCF energy

	Value	Units
Total Energy	-1261.15616090	Eh
Nuclear Repulsion	2431.13716836	Eh
Electronic Energy	-3692.29332925	Eh
One Electron Energy	-6549.18860959	Eh
Two Electron Energy	2856.89528034	Eh
Potential Energy	-2517.19406064	Eh
Kinetic Energy	1256.03789974	Eh
Virial Ratio	2.00407493
Dispersion correction	-0.024768161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.66425	40.95039	-2.71385
y	-35.79660	34.72209	-1.07451
z	-4.21969	4.90798	0.68829
μ [Debye]			7.62256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1561609	Eh
Final Single Point Energy	-1261.18092906
Nuclear Repulsion	2431.13716836	Eh
Dispersion correction	-0.024768161	Eh

Report data

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