meptyl-dinocap_CONF44_gas

Title:	meptyl-dinocap_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422092
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_CONF44_gas
O	-0.424273	0.854117	1.550630
O	0.442765	3.349885	0.996288
O	1.266781	3.473375	-0.977229
O	4.787886	0.299296	-1.819839
O	4.601112	-1.691535	-1.052904
O	-1.494104	1.403292	-0.347078
N	0.993599	2.879436	0.032510
N	4.234171	-0.548737	-1.167207
C	0.466581	-1.819883	1.799029
C	-0.237861	-2.822294	0.875301
C	-1.324469	-2.205062	0.006195
C	-2.030352	-3.225574	-0.878338
C	1.191601	-0.762969	0.993976
C	-3.206115	-2.651486	-1.663940
C	1.413246	-2.529977	2.766123
C	-2.830615	-1.558173	-2.658443
C	0.715690	0.544949	0.884713
C	2.356316	-1.096575	0.316476
C	1.412446	1.480833	0.114109
C	3.016802	-0.161477	-0.456679
C	2.555611	1.134003	-0.575128
C	-4.018476	-1.096007	-3.490053
C	-1.507093	1.297696	0.844023
C	-2.622643	1.570988	1.751927
C	-3.796636	1.978625	1.271039
C	-4.988506	2.294396	2.098350
H	-0.301273	-1.330679	2.400338
H	-0.674374	-3.608967	1.498869
H	0.505862	-3.319775	0.242273
H	-0.894310	-1.417169	-0.616711
H	-2.066481	-1.717245	0.649145
H	-2.389778	-4.051612	-0.256421
H	-1.307583	-3.665663	-1.573647
H	-3.700259	-3.466314	-2.202232
H	-3.951998	-2.261176	-0.962497
H	1.932369	-1.822800	3.412870
H	0.851100	-3.213542	3.402698
H	2.166838	-3.124074	2.247002
H	-2.406331	-0.698177	-2.134963
H	-2.042135	-1.928723	-3.321321
H	2.745729	-2.102981	0.381402
H	3.073653	1.861513	-1.182624
H	-4.447415	-1.918773	-4.064343
H	-4.810427	-0.691807	-2.857031
H	-3.732868	-0.315177	-4.194602
H	-2.458829	1.440982	2.814566
H	-3.900484	2.099152	0.197192
H	-5.837979	1.678194	1.797292
H	-4.810492	2.141827	3.161284
H	-5.291493	3.332171	1.945596

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	C17	1.355930
O1	C23	1.366951
O2	N7	1.205657
O3	N7	1.202898
O4	N8	1.204860
O5	N8	1.205694
O6	C23	1.195843
N7	C19	1.462252
N8	C20	1.461782
C9	C13	1.513549
C9	C15	1.528293
C9	H27	1.091097
C9	C10	1.534386
C10	H29	1.096055
C10	H28	1.094639
C10	C11	1.522182
C11	H30	1.092623
C11	H31	1.096327
C11	C12	1.523848
C12	H33	1.095230
C12	H32	1.094672
C12	C14	1.526161
C13	C17	1.396094
C13	C18	1.388114
C14	C16	1.524916
C14	H34	1.094478
C14	H35	1.095767
C15	H36	1.089894
C15	H38	1.091026
C15	H37	1.090182
C16	H39	1.092539
C16	H40	1.094722
C16	C22	1.521902
C17	C19	1.398277
C18	H41	1.081069
C18	C20	1.381455
C19	C21	1.379190
C20	C21	1.380216
C21	H42	1.080134
C22	H43	1.091211
C22	H45	1.089797
C22	H44	1.091458
C23	C24	1.464046
C24	H46	1.083023
C24	C25	1.332547
C25	H47	1.085568
C25	C26	1.484826
C26	H49	1.088483
C26	H50	1.091839
C26	H48	1.091762

Total SCF energy

	Value	Units
Total Energy	-1261.15929020	Eh
Nuclear Repulsion	2474.26321424	Eh
Electronic Energy	-3735.42250444	Eh
One Electron Energy	-6635.76209439	Eh
Two Electron Energy	2900.33958995	Eh
Potential Energy	-2517.19278223	Eh
Kinetic Energy	1256.03349203	Eh
Virial Ratio	2.00408094
Dispersion correction	-0.025712889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.78820	39.76849	-2.01971
y	-26.96225	25.93843	-1.02382
z	0.30008	1.39626	1.69633
μ [Debye]			7.19154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1592902	Eh
Final Single Point Energy	-1261.18500309
Nuclear Repulsion	2474.26321424	Eh
Dispersion correction	-0.025712889	Eh

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