iprovalicarb_CONF346_gas

Title:	iprovalicarb_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399100
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF346_gas
O	2.057198	-2.299665	-1.140274
O	0.436761	2.800163	0.235316
O	0.281683	1.571901	-1.656372
N	0.854541	-1.300922	0.501701
N	1.865890	1.143741	-0.084536
C	2.461130	0.023780	-0.772405
C	3.963203	-0.095524	-0.469604
C	1.760429	-1.314255	-0.496648
C	-0.037412	-2.404715	0.801073
C	4.730415	1.116695	-0.985136
C	4.254848	-0.346776	1.007846
C	-1.458905	-2.016728	0.455853
C	0.128818	-2.854792	2.247853
C	0.809308	1.825972	-0.604343
C	-2.079456	-2.537456	-0.672645
C	-2.164017	-1.093570	1.221176
C	-4.065882	-1.219290	-0.266923
C	-3.362073	-2.148494	-1.025454
C	-3.443482	-0.700080	0.863807
C	-0.732423	3.562445	-0.107463
C	-5.438427	-0.768395	-0.672289
C	-0.622953	4.869802	0.650604
C	-1.989883	2.789868	0.249638
H	2.347722	0.187233	-1.847151
H	4.298146	-0.972693	-1.027708
H	0.267080	-3.224135	0.148910
H	5.803365	0.978495	-0.847422
H	4.451769	2.033244	-0.462006
H	4.551950	1.278334	-2.048767
H	5.318157	-0.536889	1.154993
H	4.007944	0.512833	1.637579
H	3.713715	-1.210494	1.394718
H	0.635622	-0.407348	0.909866
H	2.290837	1.494331	0.757608
H	1.154083	-3.177445	2.426673
H	-0.095971	-2.054339	2.954673
H	-0.537770	-3.687213	2.470943
H	-1.548937	-3.252229	-1.290168
H	-1.720035	-0.668940	2.114949
H	-3.820727	-2.573634	-1.910409
H	-3.967849	0.023603	1.477015
H	-0.723315	3.760992	-1.181994
H	-6.010124	-0.402761	0.180172
H	-5.384810	0.043549	-1.400454
H	-6.008403	-1.575950	-1.131090
H	-1.470022	5.510714	0.406738
H	-0.628272	4.706941	1.729357
H	0.288065	5.408551	0.390127
H	-2.063062	1.854546	-0.303031
H	-2.870601	3.386502	0.008684
H	-2.021637	2.566861	1.317792

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	C8	1.213820
O2	C14	1.338980
O2	C20	1.437206
O3	C14	1.204037
N4	C9	1.450366
N4	H33	1.006478
N4	C8	1.348151
N5	C6	1.442840
N5	H34	1.006330
N5	C14	1.360884
C6	H24	1.093004
C6	C7	1.536927
C6	C8	1.535370
C7	H25	1.092288
C7	C11	1.526775
C7	C10	1.524422
C9	H26	1.090633
C9	C13	1.524262
C9	C12	1.513391
C10	H28	1.091499
C10	H29	1.090545
C10	H27	1.090544
C11	H32	1.090185
C11	H30	1.090147
C11	H31	1.093825
C12	C16	1.391087
C12	C15	1.389154
C13	H35	1.089610
C13	H36	1.091261
C13	H37	1.089511
C15	C18	1.385955
C15	H38	1.083368
C16	H39	1.084556
C16	C19	1.385488
C17	C19	1.391226
C17	C18	1.390732
C17	C21	1.500502
C18	H40	1.083629
C19	H41	1.083837
C20	C23	1.518421
C20	H42	1.092758
C20	C22	1.515200
C21	H45	1.089732
C21	H44	1.091949
C21	H43	1.089594
C22	H46	1.089846
C22	H47	1.090990
C22	H48	1.089978
C23	H51	1.091647
C23	H49	1.088864
C23	H50	1.090731

Total SCF energy

	Value	Units
Total Energy	-1038.13483134	Eh
Nuclear Repulsion	2061.93916695	Eh
Electronic Energy	-3100.07399829	Eh
One Electron Energy	-5508.66242523	Eh
Two Electron Energy	2408.58842694	Eh
Potential Energy	-2071.60195164	Eh
Kinetic Energy	1033.46712030	Eh
Virial Ratio	2.00451655
Dispersion correction	-0.026299254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68727	-1.05770	-0.37043
y	9.31031	-8.18207	1.12823
z	8.31396	-6.93740	1.37655
μ [Debye]			4.62092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13483134	Eh
Final Single Point Energy	-1038.16113059
Nuclear Repulsion	2061.93916695	Eh
Dispersion correction	-0.026299254	Eh

Report data

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