meptyl-dinocap_CONF440_gas

Title:	meptyl-dinocap_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422091
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_CONF440_gas
O	-0.848800	0.736003	0.703128
O	-0.497187	2.711824	-1.091536
O	1.468311	3.556054	-0.982064
O	4.787402	-1.591997	-0.444152
O	4.995587	0.305747	-1.414163
O	-0.266182	2.496966	1.968988
N	0.681568	2.656667	-0.843337
N	4.376146	-0.508982	-0.778622
C	0.173020	-1.763316	1.538420
C	-0.287195	-2.921512	0.644108
C	-1.198965	-2.502974	-0.501608
C	-1.714929	-3.691521	-1.304347
C	0.969891	-0.755188	0.740240
C	-2.561550	-3.304316	-2.513399
C	0.959828	-2.275116	2.744592
C	-3.869024	-2.599539	-2.169587
C	0.435336	0.476619	0.358836
C	2.262280	-1.064550	0.340359
C	1.212601	1.376647	-0.376884
C	3.013874	-0.157739	-0.381768
C	2.510004	1.076592	-0.737653
C	-4.713859	-2.300934	-3.399871
C	-1.126392	1.816590	1.495636
C	-2.574917	1.953563	1.661770
C	-3.079724	2.937102	2.405232
C	-4.529223	3.176437	2.621376
H	-0.722562	-1.271630	1.921829
H	-0.809984	-3.647263	1.275464
H	0.589304	-3.447276	0.247977
H	-0.665250	-1.825031	-1.175635
H	-2.037560	-1.928806	-0.097593
H	-2.296181	-4.349570	-0.649138
H	-0.861723	-4.286304	-1.645174
H	-1.971245	-2.666717	-3.180432
H	-2.788782	-4.207198	-3.088464
H	0.321822	-2.905423	3.364460
H	1.819207	-2.881083	2.453560
H	1.322475	-1.455553	3.364644
H	-4.441111	-3.220914	-1.473152
H	-3.664387	-1.664089	-1.642226
H	2.692085	-2.019807	0.606578
H	3.104912	1.787486	-1.291969
H	-4.180276	-1.653235	-4.097267
H	-4.972555	-3.215697	-3.935576
H	-5.645409	-1.800397	-3.135076
H	-3.214314	1.244616	1.150293
H	-2.392425	3.625417	2.887181
H	-4.765464	3.168204	3.687186
H	-4.808885	4.164790	2.250980
H	-5.151872	2.435158	2.123591

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	1.368501
O1	C17	1.354556
O2	N7	1.205864
O3	N7	1.202957
O4	N8	1.205787
O5	N8	1.204742
O6	C23	1.194544
N7	C19	1.462199
N8	C20	1.461728
C9	C13	1.512751
C9	C15	1.528351
C9	H27	1.091249
C9	C10	1.533952
C10	H28	1.094821
C10	H29	1.096174
C10	C11	1.522880
C11	H31	1.093681
C11	C12	1.524222
C11	H30	1.094884
C12	H33	1.094482
C12	H32	1.095528
C12	C14	1.525943
C13	C17	1.395911
C13	C18	1.387760
C14	H35	1.094317
C14	H34	1.095411
C14	C16	1.524600
C15	H38	1.089799
C15	H37	1.091067
C15	H36	1.090218
C16	C22	1.522008
C16	H39	1.094720
C16	H40	1.093185
C17	C19	1.398383
C18	H41	1.080796
C18	C20	1.381545
C19	C21	1.379653
C20	C21	1.379896
C21	H42	1.080070
C22	H45	1.090156
C22	H44	1.091190
C22	H43	1.091140
C23	C24	1.464441
C24	H46	1.083071
C24	C25	1.332259
C25	C26	1.484940
C25	H47	1.085556
C26	H50	1.088566
C26	H49	1.091900
C26	H48	1.091709

Total SCF energy

	Value	Units
Total Energy	-1261.15860119	Eh
Nuclear Repulsion	2426.16035963	Eh
Electronic Energy	-3687.31896082	Eh
One Electron Energy	-6539.43735991	Eh
Two Electron Energy	2852.11839910	Eh
Potential Energy	-2517.19709923	Eh
Kinetic Energy	1256.03849804	Eh
Virial Ratio	2.00407639
Dispersion correction	-0.023883206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.14844	40.76718	-2.38126
y	-30.08353	28.98721	-1.09632
z	0.20544	0.93958	1.14501
μ [Debye]			7.27121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15860119	Eh
Final Single Point Energy	-1261.18248439
Nuclear Repulsion	2426.16035963	Eh
Dispersion correction	-0.023883206	Eh

Report data

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