meptyl-dinocap_CONF654_gas

Title:	meptyl-dinocap_CONF654_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422058
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_CONF654_gas
O	-0.310655	1.280256	-1.095669
O	1.500943	2.961403	2.063680
O	0.595898	3.459761	0.187644
O	4.748312	-1.983874	0.407433
O	4.996191	-0.329418	1.744318
O	-1.356993	1.173677	0.888965
N	1.179037	2.711343	0.931907
N	4.402728	-0.933127	0.887130
C	0.516949	-1.236441	-2.167913
C	-0.903834	-1.659562	-1.773381
C	-1.012667	-2.318120	-0.404858
C	-2.430935	-2.777991	-0.092447
C	1.265419	-0.469514	-1.096735
C	-2.555649	-3.417435	1.284731
C	0.538555	-0.513553	-3.515545
C	-3.952423	-3.940754	1.607737
C	0.830135	0.756242	-0.586901
C	2.449947	-0.996731	-0.603226
C	1.570530	1.404535	0.404760
C	3.164543	-0.342083	0.383857
C	2.732719	0.856592	0.909775
C	-5.017509	-2.854922	1.688991
C	-1.371534	1.501443	-0.260518
C	-2.461739	2.147232	-0.993723
C	-3.606553	2.440596	-0.378328
C	-4.764872	3.112259	-1.019865
H	1.083048	-2.164454	-2.300389
H	-1.248415	-2.363495	-2.537836
H	-1.590969	-0.812364	-1.836171
H	-0.686346	-1.625580	0.376318
H	-0.329265	-3.173391	-0.354092
H	-2.763475	-3.490244	-0.856199
H	-3.103329	-1.917620	-0.167184
H	-1.841753	-4.243899	1.358214
H	-2.254722	-2.691333	2.047423
H	0.106915	-1.153858	-4.285910
H	-0.035774	0.411161	-3.495012
H	1.556641	-0.271076	-3.820459
H	-4.243059	-4.684179	0.859015
H	-3.915657	-4.474708	2.560675
H	2.809721	-1.940652	-0.988507
H	3.286030	1.360944	1.688248
H	-5.979877	-3.268211	1.991675
H	-4.743805	-2.090149	2.418183
H	-5.168103	-2.355765	0.731265
H	-2.300053	2.390086	-2.036659
H	-3.709572	2.181865	0.670897
H	-5.661979	2.496275	-0.935008
H	-4.987053	4.051494	-0.509588
H	-4.591370	3.327177	-2.072615

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	1.354562
O1	C23	1.368161
O2	N7	1.202940
O3	N7	1.205864
O4	N8	1.205656
O5	N8	1.204755
O6	C23	1.195388
N7	C19	1.462497
N8	C20	1.461410
C9	C15	1.529427
C9	C10	1.534051
C9	C13	1.515192
C9	H27	1.095092
C10	C11	1.522629
C10	H29	1.092631
C10	H28	1.094828
C11	H30	1.093770
C11	H31	1.095949
C11	C12	1.523340
C12	C14	1.523503
C12	H32	1.095995
C12	H33	1.094503
C13	C18	1.387305
C13	C17	1.397097
C14	H34	1.094573
C14	C16	1.526163
C14	H35	1.095208
C15	H36	1.090764
C15	H37	1.088748
C15	H38	1.090076
C16	H40	1.092954
C16	C22	1.523168
C16	H39	1.094411
C17	C19	1.397090
C18	C20	1.383309
C18	H41	1.081141
C19	C21	1.380567
C20	C21	1.378363
C21	H42	1.080067
C22	H44	1.091564
C22	H43	1.090219
C22	H45	1.090447
C23	C24	1.463960
C24	H46	1.082975
C24	C25	1.332431
C25	H47	1.085554
C25	C26	1.484723
C26	H49	1.091746
C26	H50	1.088382
C26	H48	1.091530

Total SCF energy

	Value	Units
Total Energy	-1261.15753142	Eh
Nuclear Repulsion	2456.79386140	Eh
Electronic Energy	-3717.95139282	Eh
One Electron Energy	-6600.79392154	Eh
Two Electron Energy	2882.84252872	Eh
Potential Energy	-2517.19424117	Eh
Kinetic Energy	1256.03670975	Eh
Virial Ratio	2.00407697
Dispersion correction	-0.025582279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.63907	45.54788	-2.09119
y	-24.96684	24.61983	-0.34701
z	-10.81008	9.01307	-1.79700
μ [Debye]			7.06359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15753142	Eh
Final Single Point Energy	-1261.1831137
Nuclear Repulsion	2456.7938614	Eh
Dispersion correction	-0.025582279	Eh

Report data

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