meptyl-dinocap_CONF2632_gas

Title:	meptyl-dinocap_CONF2632_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422127
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_CONF2632_gas
O	-0.676134	0.833490	0.031196
O	1.794625	3.712327	-0.934266
O	0.142019	3.332128	0.373653
O	5.534807	0.724518	-0.230656
O	5.132747	-1.365442	0.005389
O	-0.780249	0.841370	2.273403
N	1.126765	2.994698	-0.233400
N	4.791590	-0.213455	-0.091923
C	0.124410	-1.893683	0.307848
C	-0.267394	-2.356851	-1.104767
C	-1.335269	-3.449065	-1.144906
C	-2.641895	-3.110392	-0.430102
C	1.101390	-0.746447	0.193800
C	-3.351515	-1.879772	-0.983922
C	0.662640	-3.038929	1.160496
C	-4.655864	-1.537381	-0.269719
C	0.655688	0.571090	0.071802
C	2.468048	-0.977121	0.139746
C	1.570343	1.608824	-0.102126
C	3.357156	0.068403	-0.038097
C	2.928755	1.371124	-0.177482
C	-5.741046	-2.596551	-0.405934
C	-1.310361	1.063348	1.227522
C	-2.678517	1.550737	1.050513
C	-3.196228	1.965239	-0.105037
C	-4.576196	2.495284	-0.258768
H	-0.772595	-1.527191	0.809373
H	0.630709	-2.721047	-1.614440
H	-0.605379	-1.493170	-1.683106
H	-0.930075	-4.375808	-0.729955
H	-1.551743	-3.669432	-2.194491
H	-2.462069	-2.970923	0.642037
H	-3.300059	-3.979956	-0.503089
H	-2.687891	-1.013020	-0.918381
H	-3.548959	-2.028125	-2.051735
H	1.459771	-3.593251	0.661624
H	1.043192	-2.677877	2.115871
H	-0.130405	-3.753686	1.377299
H	-4.449527	-1.352899	0.789062
H	-5.032523	-0.590157	-0.665737
H	2.848415	-1.983157	0.239902
H	3.626451	2.180917	-0.332210
H	-5.950257	-2.813978	-1.455058
H	-5.463438	-3.534879	0.074547
H	-6.673429	-2.265972	0.052095
H	-3.255057	1.596168	1.966422
H	-2.591025	1.938333	-1.004261
H	-4.549849	3.526556	-0.616157
H	-5.126869	1.922128	-1.007152
H	-5.135720	2.469567	0.674489

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	1.358033
O1	C23	1.373417
O2	N7	1.205090
O3	N7	1.205030
O4	N8	1.204745
O5	N8	1.205376
O6	C23	1.193382
N7	C19	1.461041
N8	C20	1.462854
C9	C13	1.511174
C9	C15	1.525873
C9	H27	1.091083
C9	C10	1.537373
C10	H29	1.093003
C10	H28	1.094986
C10	C11	1.528038
C11	H31	1.094098
C11	H30	1.093261
C11	C12	1.527389
C12	H33	1.093000
C12	H32	1.096025
C12	C14	1.524698
C13	C17	1.396223
C13	C18	1.387042
C14	C16	1.525989
C14	H35	1.096001
C14	H34	1.093596
C15	H37	1.089917
C15	H36	1.091588
C15	H38	1.089404
C16	H40	1.093588
C16	H39	1.094361
C16	C22	1.522503
C17	C19	1.394180
C18	H41	1.080194
C18	C20	1.383930
C19	C21	1.381109
C20	C21	1.378419
C21	H42	1.080039
C22	H44	1.090132
C22	H45	1.090143
C22	H43	1.091652
C23	C24	1.463124
C24	C25	1.332341
C24	H46	1.083214
C25	H47	1.084250
C25	C26	1.486234
C26	H48	1.091761
C26	H49	1.091708
C26	H50	1.088438

Total SCF energy

	Value	Units
Total Energy	-1261.15516779	Eh
Nuclear Repulsion	2480.69397292	Eh
Electronic Energy	-3741.84914072	Eh
One Electron Energy	-6648.21673020	Eh
Two Electron Energy	2906.36758948	Eh
Potential Energy	-2517.19051381	Eh
Kinetic Energy	1256.03534602	Eh
Virial Ratio	2.00407618
Dispersion correction	-0.028141164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.24525	48.87665	-2.36860
y	-30.82716	29.79949	-1.02767
z	-5.26138	4.67505	-0.58633
μ [Debye]			6.72985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15516779	Eh
Final Single Point Energy	-1261.18330896
Nuclear Repulsion	2480.69397292	Eh
Dispersion correction	-0.028141164	Eh

Report data

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