meptyl-dinocap_CONF1069_gas

Title:	meptyl-dinocap_CONF1069_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422236
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_CONF1069_gas
O	-0.344688	1.287499	1.531351
O	1.024600	3.581617	1.390846
O	2.084174	3.816327	-0.454759
O	4.842077	0.096811	-1.709795
O	4.144308	-1.893243	-1.338397
O	-1.242254	2.242867	-0.289841
N	1.574029	3.150467	0.408014
N	4.057099	-0.693818	-1.251487
C	-0.164046	-1.506645	1.233485
C	-1.063682	-1.943036	0.065991
C	-2.267818	-2.776843	0.487446
C	-3.202981	-3.122003	-0.668942
C	0.877859	-0.546084	0.706621
C	-2.591144	-4.051949	-1.710218
C	0.467832	-2.692641	1.960694
C	-3.577863	-4.467203	-2.794415
C	0.725550	0.835635	0.833639
C	1.987120	-1.027060	0.026196
C	1.669375	1.697774	0.267205
C	2.903993	-0.156236	-0.531500
C	2.756427	1.211578	-0.430403
C	-2.962659	-5.398542	-3.828588
C	-1.279905	2.051113	0.889033
C	-2.276310	2.535749	1.846398
C	-3.291614	3.295006	1.437319
C	-4.340530	3.856563	2.325978
H	-0.786476	-0.977545	1.957553
H	-0.452858	-2.494915	-0.655757
H	-1.418405	-1.052465	-0.463351
H	-2.829475	-2.225838	1.248743
H	-1.939214	-3.704890	0.964778
H	-3.539745	-2.199348	-1.153646
H	-4.103142	-3.592542	-0.261805
H	-1.726794	-3.575100	-2.182963
H	-2.204893	-4.948120	-1.211236
H	1.194754	-2.362299	2.702664
H	-0.292252	-3.269405	2.485597
H	0.972015	-3.378124	1.277296
H	-4.441743	-4.953410	-2.330933
H	-3.967116	-3.573603	-3.291434
H	2.131927	-2.092469	-0.082320
H	3.470787	1.887610	-0.876542
H	-2.595515	-6.316470	-3.366594
H	-3.685887	-5.682427	-4.593166
H	-2.118482	-4.926992	-4.334202
H	-2.147781	2.275380	2.889667
H	-3.365505	3.533269	0.380802
H	-4.200607	3.571712	3.367144
H	-4.344234	4.946573	2.265551
H	-5.331258	3.527053	2.007159

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	1.367593
O1	C17	1.355136
O2	N7	1.205704
O3	N7	1.203327
O4	N8	1.204712
O5	N8	1.205728
O6	C23	1.194961
N7	C19	1.462612
N8	C20	1.461858
C9	C13	1.511896
C9	C15	1.527969
C9	H27	1.091623
C9	C10	1.537148
C10	H28	1.094804
C10	H29	1.095056
C10	C11	1.524074
C11	C12	1.526728
C11	H30	1.094823
C11	H31	1.094120
C12	H32	1.095281
C12	H33	1.094284
C12	C14	1.524270
C13	C17	1.395879
C13	C18	1.387363
C14	H35	1.096036
C14	H34	1.094520
C14	C16	1.523658
C15	H36	1.089982
C15	H38	1.091385
C15	H37	1.088994
C16	H39	1.094304
C16	C22	1.521638
C16	H40	1.094105
C17	C19	1.398191
C18	H41	1.080667
C18	C20	1.382033
C19	C21	1.380118
C20	C21	1.379461
C21	H42	1.079986
C22	H45	1.091164
C22	H43	1.091249
C22	H44	1.090059
C23	C24	1.464323
C24	H46	1.082923
C24	C25	1.332163
C25	H47	1.085568
C25	C26	1.485020
C26	H48	1.088460
C26	H49	1.091690
C26	H50	1.091680

Total SCF energy

	Value	Units
Total Energy	-1261.15823334	Eh
Nuclear Repulsion	2385.61961232	Eh
Electronic Energy	-3646.77784566	Eh
One Electron Energy	-6458.40521252	Eh
Two Electron Energy	2811.62736686	Eh
Potential Energy	-2517.19640279	Eh
Kinetic Energy	1256.03816945	Eh
Virial Ratio	2.00407636
Dispersion correction	-0.023269849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.27751	42.94772	-2.32979
y	-38.36850	37.55559	-0.81292
z	-2.84900	4.30884	1.45985
μ [Debye]			7.28744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15823334	Eh
Final Single Point Energy	-1261.18150319
Nuclear Repulsion	2385.61961232	Eh
Dispersion correction	-0.023269849	Eh

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