meptyl-dinocap_CONF4_gas

Title:	meptyl-dinocap_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422100
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_CONF4_gas
O	-0.477487	0.680849	1.137052
O	0.430667	3.211494	1.097159
O	1.670218	3.593318	-0.607195
O	5.329433	0.515419	-1.117931
O	5.012315	-1.560282	-0.697617
O	-1.146464	1.446445	-0.864496
N	1.191153	2.869870	0.226040
N	4.661750	-0.406968	-0.724692
C	0.384700	-2.023591	1.191159
C	0.009793	-2.962727	0.035159
C	-0.922405	-2.360883	-1.012144
C	-2.357132	-2.180742	-0.526802
C	1.235904	-0.873048	0.697994
C	-3.269340	-1.570766	-1.584268
C	1.096569	-2.787822	2.308423
C	-4.716629	-1.397532	-1.131729
C	0.776601	0.444170	0.678384
C	2.522635	-1.126301	0.241038
C	1.605013	1.467290	0.204841
C	3.316934	-0.103728	-0.238411
C	2.871710	1.202473	-0.271021
C	-5.454009	-2.707545	-0.887538
C	-1.397741	1.221553	0.283111
C	-2.671455	1.427613	0.974348
C	-3.725959	1.900451	0.310862
C	-5.062983	2.147490	0.906580
H	-0.533511	-1.619036	1.617773
H	-0.459754	-3.855849	0.460278
H	0.927126	-3.314318	-0.447807
H	-0.933108	-3.020376	-1.884551
H	-0.525165	-1.406885	-1.373667
H	-2.386618	-1.549360	0.367948
H	-2.742802	-3.155963	-0.213021
H	-2.866362	-0.597426	-1.878012
H	-3.245504	-2.190830	-2.487353
H	0.433913	-3.548435	2.721905
H	1.991467	-3.300458	1.952311
H	1.392619	-2.125769	3.121886
H	-4.737035	-0.791757	-0.220199
H	-5.255539	-0.821517	-1.888911
H	2.905470	-2.137387	0.248193
H	3.494723	1.998511	-0.651408
H	-5.010245	-3.282153	-0.074154
H	-6.497429	-2.531635	-0.624849
H	-5.442399	-3.337774	-1.778565
H	-2.723859	1.190438	2.029734
H	-3.612090	2.125773	-0.744952
H	-5.102675	1.890868	1.963630
H	-5.340608	3.197559	0.796229
H	-5.825861	1.569575	0.380789

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	1.356145
O1	C23	1.366910
O2	N7	1.205775
O3	N7	1.202980
O4	N8	1.204672
O5	N8	1.205721
O6	C23	1.196126
N7	C19	1.462518
N8	C20	1.461832
C9	H27	1.090310
C9	C13	1.513773
C9	C15	1.529407
C9	C10	1.535861
C10	H28	1.094928
C10	H29	1.094702
C10	C11	1.525796
C11	H30	1.093682
C11	C12	1.525270
C11	H31	1.094811
C12	H33	1.094649
C12	H32	1.095486
C12	C14	1.523952
C13	C17	1.395137
C13	C18	1.388749
C14	H35	1.095724
C14	C16	1.526253
C14	H34	1.093649
C15	H38	1.089808
C15	H37	1.091079
C15	H36	1.090235
C16	H40	1.093408
C16	C22	1.522988
C16	H39	1.094654
C17	C19	1.399030
C18	H41	1.081161
C18	C20	1.380738
C19	C21	1.378802
C20	C21	1.380380
C21	H42	1.080054
C22	H44	1.090264
C22	H43	1.090273
C22	H45	1.091445
C23	C24	1.463768
C24	H46	1.082976
C24	C25	1.332580
C25	H47	1.085578
C25	C26	1.484433
C26	H50	1.091982
C26	H49	1.091741
C26	H48	1.088478

Total SCF energy

	Value	Units
Total Energy	-1261.15823625	Eh
Nuclear Repulsion	2491.90048774	Eh
Electronic Energy	-3753.05872399	Eh
One Electron Energy	-6670.84137661	Eh
Two Electron Energy	2917.78265262	Eh
Potential Energy	-2517.19102262	Eh
Kinetic Energy	1256.03278637	Eh
Virial Ratio	2.00408067
Dispersion correction	-0.028194251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.50718	47.18368	-2.32350
y	-28.98293	27.76965	-1.21328
z	1.05565	0.00331	1.05896
μ [Debye]			7.18574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15823625	Eh
Final Single Point Energy	-1261.1864305
Nuclear Repulsion	2491.90048774	Eh
Dispersion correction	-0.028194251	Eh

Report data

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