iprovalicarb_CONF35_gas

Title:	iprovalicarb_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399098
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_CONF35_gas
O	1.364821	-1.939655	-1.672545
O	0.034038	2.721762	-0.391067
O	0.966315	1.461556	1.228848
N	1.067147	-1.432000	0.511153
N	1.546575	1.230530	-0.966605
C	2.412390	0.064449	-0.877725
C	3.569959	0.198894	0.122340
C	1.566161	-1.209271	-0.725469
C	0.075461	-2.459778	0.755847
C	4.451169	-1.045248	0.050601
C	4.388226	1.451872	-0.166986
C	-1.306449	-2.040229	0.300769
C	0.083551	-2.826609	2.235276
C	0.856312	1.772813	0.060043
C	-1.855701	-0.827683	0.700512
C	-2.071444	-2.873112	-0.504956
C	-3.907125	-1.300383	-0.491927
C	-3.134579	-0.464813	0.307601
C	-3.351474	-2.511617	-0.891907
C	-0.790701	3.418220	0.554846
C	-5.296562	-0.919603	-0.912783
C	-2.001553	3.901481	-0.218082
C	-0.013141	4.553391	1.195134
H	2.863685	-0.025748	-1.868463
H	3.178276	0.280839	1.137746
H	0.373248	-3.337067	0.178511
H	5.297248	-0.949182	0.731456
H	4.853030	-1.192594	-0.954125
H	3.911760	-1.950533	0.329186
H	4.805300	1.427261	-1.176686
H	3.798131	2.362232	-0.071608
H	5.223962	1.530129	0.529102
H	1.158688	-0.695619	1.195760
H	1.257204	1.503810	-1.890419
H	-0.640099	-3.615702	2.433694
H	1.068696	-3.177830	2.543495
H	-0.186855	-1.972875	2.859917
H	-1.282716	-0.147468	1.320230
H	-1.656080	-3.814603	-0.844272
H	-3.540281	0.486557	0.632750
H	-3.924687	-3.179676	-1.524409
H	-1.111632	2.717927	1.330212
H	-5.556481	0.084806	-0.580799
H	-5.407063	-0.947003	-1.997674
H	-6.038502	-1.603545	-0.496905
H	-2.539936	3.068673	-0.670588
H	-2.686489	4.420085	0.452680
H	-1.718193	4.597246	-1.008942
H	-0.654033	5.098308	1.888916
H	0.340935	5.259006	0.442159
H	0.842468	4.183192	1.757800

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	1.212828
O2	C20	1.435270
O2	C14	1.334218
O3	C14	1.214531
N4	C9	1.449015
N4	H33	1.009616
N4	C8	1.351983
N5	C6	1.455088
N5	H34	1.005907
N5	C14	1.350755
C6	C7	1.535634
C6	H24	1.092412
C6	C8	1.536765
C7	H25	1.091412
C7	C11	1.524213
C7	C10	1.526292
C9	C13	1.524251
C9	H26	1.091618
C9	C12	1.514197
C10	H29	1.090006
C10	H28	1.092098
C10	H27	1.090249
C11	H31	1.089066
C11	H30	1.092726
C11	H32	1.090467
C12	C15	1.389871
C12	C16	1.388562
C13	H36	1.090351
C13	H37	1.091860
C13	H35	1.088902
C15	C18	1.386212
C15	H38	1.083999
C16	C19	1.385239
C16	H39	1.083544
C17	C18	1.390773
C17	C19	1.391337
C17	C21	1.500883
C18	H40	1.084168
C19	H41	1.083944
C20	H42	1.092977
C20	C23	1.517624
C20	C22	1.515626
C21	H45	1.091424
C21	H44	1.090848
C21	H43	1.089316
C22	H48	1.090798
C22	H46	1.090040
C22	H47	1.089958
C23	H49	1.090418
C23	H50	1.090978
C23	H51	1.088902

Total SCF energy

	Value	Units
Total Energy	-1038.13570780	Eh
Nuclear Repulsion	2082.33946687	Eh
Electronic Energy	-3120.47517467	Eh
One Electron Energy	-5549.69720927	Eh
Two Electron Energy	2429.22203460	Eh
Potential Energy	-2071.59897787	Eh
Kinetic Energy	1033.46327007	Eh
Virial Ratio	2.00452115
Dispersion correction	-0.027082609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91068	-2.24656	-0.33588
y	9.29570	-8.30153	0.99417
z	5.84585	-5.46640	0.37945
μ [Debye]			2.83633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1357078	Eh
Final Single Point Energy	-1038.16279041
Nuclear Repulsion	2082.33946687	Eh
Dispersion correction	-0.027082609	Eh

Report data

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