meptyl-dinocap_CONF580_gas

Title:	meptyl-dinocap_CONF580_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422069
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_CONF580_gas
O	-1.219340	0.702232	0.581003
O	-0.521607	3.122635	-0.284948
O	0.535528	2.859126	-2.130364
O	4.500733	-1.530500	-0.383882
O	4.625365	0.292174	-1.501210
O	-0.618842	1.553788	2.570456
N	0.219269	2.519203	-1.017832
N	4.042005	-0.497936	-0.803573
C	-0.138967	-1.800677	1.528896
C	-0.095583	-3.196902	0.887666
C	-0.405633	-3.249575	-0.604969
C	-1.785742	-2.732626	-1.000188
C	0.637967	-0.789561	0.719001
C	-1.980020	-2.677084	-2.516224
C	0.373686	-1.849816	2.968744
C	-1.236674	-1.531056	-3.205487
C	0.076125	0.411591	0.291784
C	1.952880	-1.056844	0.360295
C	0.806253	1.276299	-0.523359
C	2.662453	-0.177993	-0.435504
C	2.096535	0.986754	-0.914695
C	-1.878513	-0.167640	-2.983812
C	-1.473045	1.350556	1.761713
C	-2.895633	1.689286	1.852153
C	-3.379771	2.278402	2.944333
C	-4.799684	2.667727	3.138582
H	-1.183488	-1.487074	1.559973
H	-0.802556	-3.828541	1.434241
H	0.888268	-3.645882	1.060688
H	-0.313922	-4.288059	-0.936745
H	0.366359	-2.703599	-1.154493
H	-1.964972	-1.741100	-0.574947
H	-2.546271	-3.383174	-0.557665
H	-1.660043	-3.631146	-2.946465
H	-3.046549	-2.590205	-2.744551
H	0.315313	-0.874178	3.448177
H	-0.217914	-2.553221	3.556163
H	1.412534	-2.182203	3.009400
H	-0.194819	-1.504154	-2.872309
H	-1.193769	-1.729427	-4.279105
H	2.422820	-1.971457	0.695179
H	2.644073	1.654479	-1.563582
H	-1.980927	0.073454	-1.925439
H	-1.291488	0.628235	-3.443184
H	-2.878386	-0.131437	-3.419679
H	-3.531075	1.453206	1.007530
H	-2.695950	2.498213	3.758292
H	-4.878622	3.742578	3.312551
H	-5.421904	2.412101	2.282828
H	-5.213012	2.181086	4.024182

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	1.370681
O1	C17	1.358804
O2	N7	1.204220
O3	N7	1.205527
O4	N8	1.205305
O5	N8	1.204691
O6	C23	1.193747
N7	C19	1.460775
N8	C20	1.463216
C9	C10	1.537043
C9	C15	1.529180
C9	C13	1.510600
C9	H27	1.091026
C10	H29	1.095209
C10	C11	1.525406
C10	H28	1.094314
C11	H31	1.093635
C11	H30	1.094045
C11	C12	1.525823
C12	C14	1.529442
C12	H32	1.093653
C12	H33	1.094278
C13	C18	1.388923
C13	C17	1.393179
C14	H34	1.094407
C14	H35	1.094150
C14	C16	1.530041
C15	H38	1.091485
C15	H37	1.090793
C15	H36	1.088638
C16	H40	1.092633
C16	C22	1.523155
C16	H39	1.094163
C17	C19	1.394728
C18	C20	1.381727
C18	H41	1.081438
C19	C21	1.379060
C20	C21	1.380769
C21	H42	1.080143
C22	H43	1.090307
C22	H45	1.091346
C22	H44	1.090430
C23	C24	1.465153
C24	H46	1.083009
C24	C25	1.332030
C25	C26	1.485079
C25	H47	1.085568
C26	H48	1.091696
C26	H50	1.091763
C26	H49	1.088493

Total SCF energy

	Value	Units
Total Energy	-1261.15640901	Eh
Nuclear Repulsion	2530.93009850	Eh
Electronic Energy	-3792.08650751	Eh
One Electron Energy	-6748.98000612	Eh
Two Electron Energy	2956.89349861	Eh
Potential Energy	-2517.19152129	Eh
Kinetic Energy	1256.03511228	Eh
Virial Ratio	2.00407735
Dispersion correction	-0.028888652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.14389	28.93987	-2.20402
y	-22.87066	21.93572	-0.93494
z	1.90631	-0.82344	1.08287
μ [Debye]			6.67889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15640901	Eh
Final Single Point Energy	-1261.18529766
Nuclear Repulsion	2530.9300985	Eh
Dispersion correction	-0.028888652	Eh

Report data

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