meptyl-dinocap_CONF805_gas

Title:	meptyl-dinocap_CONF805_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422028
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_CONF805_gas
O	-1.351664	1.027842	-0.089236
O	-0.306945	2.268790	2.065283
O	1.680197	2.968590	1.677102
O	4.687611	-0.485475	0.177801
O	3.963473	-1.981239	-1.173010
O	-0.751460	3.049722	-0.863382
N	0.758229	2.216074	1.502473
N	3.816397	-1.020360	-0.459625
C	-0.937706	-1.203967	-1.823756
C	-2.109697	-1.766183	-1.004849
C	-1.722754	-2.575062	0.229171
C	-0.856562	-3.794711	-0.062371
C	0.145855	-0.541266	-0.998053
C	-0.637899	-4.698587	1.149247
C	-1.434335	-0.311749	-2.962955
C	0.010878	-4.022159	2.355888
C	-0.084749	0.556417	-0.165431
C	1.437539	-1.042475	-1.071908
C	0.968310	1.115306	0.563341
C	2.469771	-0.463280	-0.356348
C	2.254665	0.624010	0.462833
C	1.350999	-3.366699	2.051371
C	-1.603228	2.326996	-0.440373
C	-3.022220	2.631792	-0.246008
C	-3.502667	3.832567	-0.566545
C	-4.917895	4.250752	-0.403170
H	-0.447963	-2.059662	-2.298406
H	-2.690673	-2.401360	-1.681532
H	-2.779648	-0.957250	-0.709173
H	-2.643491	-2.904430	0.720995
H	-1.223945	-1.925034	0.954288
H	0.116177	-3.484293	-0.456222
H	-1.322958	-4.383889	-0.858845
H	-1.598641	-5.123772	1.456019
H	-0.017780	-5.546529	0.842968
H	-0.607498	0.087667	-3.549747
H	-2.066977	-0.892630	-3.635250
H	-2.031244	0.526511	-2.607002
H	-0.669185	-3.278089	2.779575
H	0.146329	-4.773171	3.138275
H	1.638212	-1.894355	-1.706787
H	3.061678	1.077189	1.019620
H	1.240673	-2.512836	1.381339
H	1.826686	-3.000365	2.961145
H	2.041414	-4.067765	1.578496
H	-3.657118	1.859643	0.170775
H	-2.818095	4.569853	-0.974212
H	-4.983247	5.117695	0.257144
H	-5.338485	4.561514	-1.361530
H	-5.541838	3.458815	0.007059

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	1.369081
O1	C17	1.353928
O2	N7	1.205873
O3	N7	1.202830
O4	N8	1.204752
O5	N8	1.205752
O6	C23	1.194478
N7	C19	1.462119
N8	C20	1.460961
C9	C15	1.529859
C9	C10	1.536313
C9	H27	1.094237
C9	C13	1.514946
C10	H29	1.091161
C10	H28	1.094935
C10	C11	1.525390
C11	C12	1.524083
C11	H30	1.094592
C11	H31	1.094140
C12	C14	1.527358
C12	H33	1.095001
C12	H32	1.094394
C13	C17	1.396906
C13	C18	1.387484
C14	H35	1.094239
C14	C16	1.527890
C14	H34	1.094494
C15	H38	1.088891
C15	H37	1.090706
C15	H36	1.089733
C16	C22	1.522591
C16	H40	1.092930
C16	H39	1.093452
C17	C19	1.397283
C18	H41	1.081222
C18	C20	1.383111
C19	C21	1.380646
C20	C21	1.378234
C21	H42	1.080117
C22	H43	1.090961
C22	H44	1.090031
C22	H45	1.091685
C23	C24	1.464314
C24	H46	1.083059
C24	C25	1.332454
C25	C26	1.484736
C25	H47	1.085551
C26	H48	1.091731
C26	H50	1.088465
C26	H49	1.091752

Total SCF energy

	Value	Units
Total Energy	-1261.15492989	Eh
Nuclear Repulsion	2509.99438781	Eh
Electronic Energy	-3771.14931770	Eh
One Electron Energy	-6707.12214581	Eh
Two Electron Energy	2935.97282812	Eh
Potential Energy	-2517.19016523	Eh
Kinetic Energy	1256.03523534	Eh
Virial Ratio	2.00407608
Dispersion correction	-0.028207849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.20204	26.51048	-2.69157
y	-25.90429	25.42143	-0.48286
z	-2.45497	1.69753	-0.75744
μ [Debye]			7.21235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15492989	Eh
Final Single Point Energy	-1261.18313774
Nuclear Repulsion	2509.99438781	Eh
Dispersion correction	-0.028207849	Eh

Report data

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