iprovalicarb_CONF128_gas

Title:	iprovalicarb_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399135
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_CONF128_gas
O	2.323520	-1.729830	0.967795
O	1.128084	3.203013	0.577456
O	0.007485	1.802361	-0.793260
N	0.306109	-1.098839	0.170897
N	2.117756	1.345302	-0.072785
C	2.244023	0.041520	-0.691387
C	3.693981	-0.240553	-1.106995
C	1.649848	-1.030210	0.236970
C	-0.485555	-1.925387	1.064916
C	4.050691	0.578974	-2.344210
C	4.722618	-0.008801	-0.001417
C	-1.836780	-2.193550	0.448687
C	-0.619173	-1.290204	2.448900
C	0.994600	2.092021	-0.150530
C	-2.298447	-3.492756	0.294723
C	-2.666091	-1.150686	0.041250
C	-4.376215	-2.710496	-0.662553
C	-3.549448	-3.747125	-0.248942
C	-3.909618	-1.406850	-0.509839
C	0.049493	4.149609	0.581525
C	-5.735346	-2.978548	-1.240110
C	0.084155	5.000335	-0.675138
C	0.221029	4.974992	1.841305
H	1.641123	0.065531	-1.603424
H	3.730963	-1.300098	-1.375566
H	0.040636	-2.875950	1.175624
H	3.386267	0.359121	-3.181245
H	5.069951	0.366925	-2.668970
H	3.986733	1.649609	-2.142397
H	4.840082	1.053362	0.231322
H	4.473498	-0.545991	0.910138
H	5.702873	-0.353379	-0.331813
H	-0.176230	-0.440169	-0.422092
H	2.816558	1.621168	0.597280
H	-1.120568	-0.323045	2.389171
H	-1.206235	-1.930468	3.107441
H	0.361828	-1.145111	2.899460
H	-1.670752	-4.322022	0.598684
H	-2.342881	-0.119851	0.144982
H	-3.881985	-4.772440	-0.359542
H	-4.529495	-0.576893	-0.828345
H	-0.898687	3.607278	0.626185
H	-5.842384	-4.018119	-1.547349
H	-6.521783	-2.771229	-0.511818
H	-5.930749	-2.353982	-2.111965
H	1.029642	5.538505	-0.756640
H	-0.055255	4.398465	-1.571329
H	-0.718384	5.738057	-0.645073
H	0.209863	4.349581	2.733717
H	-0.594402	5.692986	1.926803
H	1.157612	5.533890	1.826080

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	1.215486
O2	C20	1.435068
O2	C14	1.334947
O3	C14	1.213013
N4	C8	1.347112
N4	C9	1.452303
N4	H33	1.009026
N5	C14	1.350967
N5	H34	1.006684
N5	C6	1.448606
C6	C7	1.534495
C6	H24	1.093561
C6	C8	1.537367
C7	C11	1.527778
C7	H25	1.093679
C7	C10	1.526292
C9	C13	1.528634
C9	H26	1.092110
C9	C12	1.509125
C10	H28	1.090562
C10	H29	1.091365
C10	H27	1.091065
C11	H31	1.086999
C11	H32	1.090319
C11	H30	1.093689
C12	C15	1.387364
C12	C16	1.393315
C13	H35	1.091037
C13	H36	1.090072
C13	H37	1.089229
C15	C18	1.387544
C15	H38	1.083548
C16	H39	1.085286
C16	C19	1.384080
C17	C18	1.388963
C17	C21	1.500887
C17	C19	1.393028
C18	H40	1.083552
C19	H41	1.083754
C20	C23	1.515826
C20	C22	1.517939
C20	H42	1.093235
C21	H44	1.091730
C21	H43	1.089294
C21	H45	1.090136
C22	H46	1.090970
C22	H47	1.088504
C22	H48	1.090507
C23	H49	1.089799
C23	H51	1.090773
C23	H50	1.089841

Total SCF energy

	Value	Units
Total Energy	-1038.13722135	Eh
Nuclear Repulsion	2000.36090691	Eh
Electronic Energy	-3038.49812826	Eh
One Electron Energy	-5385.65008250	Eh
Two Electron Energy	2347.15195424	Eh
Potential Energy	-2071.59348637	Eh
Kinetic Energy	1033.45626502	Eh
Virial Ratio	2.00452942
Dispersion correction	-0.023961086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92210	-3.42682	-0.50472
y	11.09981	-10.20901	0.89079
z	-1.18756	1.04831	-0.13925
μ [Debye]			2.62636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13722135	Eh
Final Single Point Energy	-1038.16118243
Nuclear Repulsion	2000.36090691	Eh
Dispersion correction	-0.023961086	Eh

Report data

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