meptyl-dinocap_CONF901_gas

Title:	meptyl-dinocap_CONF901_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422007
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_CONF901_gas
O	-0.537362	1.697757	-0.865843
O	0.748038	3.547495	0.614394
O	1.633430	2.676009	2.359369
O	4.086568	-2.375996	-0.143909
O	4.626645	-0.969849	1.378378
O	-1.482116	1.519794	1.164341
N	1.237751	2.629769	1.224372
N	3.914363	-1.365505	0.490866
C	-0.121454	-0.735417	-2.307311
C	-1.564162	-1.031122	-1.871099
C	-1.714398	-1.832983	-0.581433
C	-1.080855	-3.219066	-0.631767
C	0.776311	-0.226889	-1.197921
C	-1.274483	-4.039835	0.640397
C	-0.085349	0.165295	-3.543163
C	-2.718039	-4.437419	0.926875
C	0.539481	0.961826	-0.502626
C	1.902456	-0.964473	-0.861559
C	1.411307	1.364419	0.512436
C	2.746145	-0.554600	0.154962
C	2.508598	0.603769	0.863204
C	-2.842854	-5.335979	2.149066
C	-1.504378	1.978067	0.060839
C	-2.516522	2.859417	-0.523933
C	-3.567657	3.250314	0.195733
C	-4.636763	4.158108	-0.291440
H	0.315356	-1.691363	-2.611585
H	-2.034338	-1.584445	-2.690691
H	-2.131300	-0.101423	-1.791104
H	-2.783427	-1.925808	-0.374684
H	-1.301628	-1.274094	0.264530
H	-0.005998	-3.126606	-0.813652
H	-1.483355	-3.773393	-1.487519
H	-0.669428	-4.948636	0.565400
H	-0.872734	-3.483928	1.494340
H	-0.632802	-0.307243	-4.359756
H	-0.541592	1.136304	-3.359159
H	0.936534	0.331098	-3.884560
H	-3.333620	-3.546482	1.074371
H	-3.131022	-4.949375	0.051816
H	2.114735	-1.879235	-1.397391
H	3.163598	0.918188	1.662441
H	-2.466609	-4.839163	3.044724
H	-3.879863	-5.613480	2.338720
H	-2.272823	-6.257938	2.023027
H	-2.372287	3.193126	-1.544210
H	-3.655879	2.892956	1.216980
H	-4.686762	5.052902	0.332141
H	-4.482157	4.467399	-1.323611
H	-5.613308	3.675769	-0.216832

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	1.353925
O1	C23	1.368369
O2	N7	1.205866
O3	N7	1.202879
O4	N8	1.205689
O5	N8	1.204810
O6	C23	1.195084
N7	C19	1.462219
N8	C20	1.461209
C9	C13	1.515034
C9	H27	1.094175
C9	C15	1.529678
C9	C10	1.535946
C10	H29	1.091964
C10	C11	1.526037
C10	H28	1.094972
C11	C12	1.524840
C11	H31	1.094710
C11	H30	1.092788
C12	H32	1.094051
C12	H33	1.096173
C12	C14	1.526288
C13	C17	1.397343
C13	C18	1.387578
C14	C16	1.524466
C14	H35	1.095287
C14	H34	1.094365
C15	H38	1.090086
C15	H37	1.088519
C15	H36	1.090789
C16	C22	1.522084
C16	H39	1.092915
C16	H40	1.094706
C17	C19	1.397323
C18	H41	1.081188
C18	C20	1.383157
C19	C21	1.380462
C20	C21	1.378352
C21	H42	1.080122
C22	H43	1.091141
C22	H45	1.091251
C22	H44	1.090121
C23	C24	1.463958
C24	H46	1.083112
C24	C25	1.332518
C25	H47	1.085557
C25	C26	1.484727
C26	H50	1.091722
C26	H49	1.088550
C26	H48	1.091792

Total SCF energy

	Value	Units
Total Energy	-1261.15616401	Eh
Nuclear Repulsion	2463.98814861	Eh
Electronic Energy	-3725.14431262	Eh
One Electron Energy	-6615.17259261	Eh
Two Electron Energy	2890.02828000	Eh
Potential Energy	-2517.18975398	Eh
Kinetic Energy	1256.03358997	Eh
Virial Ratio	2.00407837
Dispersion correction	-0.025963783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.70207	37.48554	-2.21653
y	-26.00638	26.19194	0.18555
z	-11.13468	9.43462	-1.70006
μ [Debye]			7.11597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15616401	Eh
Final Single Point Energy	-1261.18212779
Nuclear Repulsion	2463.98814861	Eh
Dispersion correction	-0.025963783	Eh

Report data

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