iprovalicarb_CONF408_gas

Title:	iprovalicarb_CONF408_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399086
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_CONF408_gas
O	2.286867	-2.132864	-1.350127
O	0.345819	2.766949	0.163190
O	0.321818	1.393196	-1.633639
N	0.892449	-1.366533	0.262577
N	1.867043	1.168324	0.012932
C	2.607483	0.119533	-0.647053
C	4.027283	-0.008115	-0.072268
C	1.903897	-1.242774	-0.618870
C	0.001654	-2.512199	0.316567
C	4.847672	1.250493	-0.336464
C	4.045209	-0.381106	1.408172
C	-1.425778	-2.011488	0.221977
C	0.299583	-3.380242	1.530889
C	0.796364	1.755372	-0.586277
C	-1.829871	-1.369716	-0.949345
C	-2.344632	-2.122756	1.254391
C	-4.033933	-0.968631	-0.038600
C	-3.108953	-0.864566	-1.077885
C	-3.629452	-1.605720	1.125061
C	-0.893809	3.384256	-0.221714
C	-5.417284	-0.406963	-0.188690
C	-0.882792	4.773198	0.384048
C	-2.064462	2.546312	0.261521
H	2.701446	0.361328	-1.710040
H	4.484570	-0.829447	-0.628784
H	0.214907	-3.103127	-0.576986
H	4.476673	2.114026	0.219456
H	4.842576	1.514633	-1.394397
H	5.885515	1.100526	-0.038107
H	3.498192	-1.302665	1.607188
H	5.070473	-0.530862	1.746943
H	3.619247	0.399553	2.044253
H	0.634040	-0.555697	0.799899
H	2.257538	1.616602	0.824677
H	-0.357666	-4.249344	1.566227
H	1.326426	-3.739440	1.479131
H	0.185525	-2.828738	2.465749
H	-1.127509	-1.252300	-1.765695
H	-2.074453	-2.615621	2.179461
H	-3.392380	-0.370721	-2.000262
H	-4.324631	-1.703347	1.950613
H	-0.927928	3.461160	-1.311025
H	-5.978438	-0.935310	-0.961380
H	-5.985031	-0.482141	0.737919
H	-5.389619	0.645483	-0.475033
H	-0.040176	5.361097	0.020748
H	-1.797877	5.300383	0.115007
H	-0.829679	4.732857	1.472844
H	-3.003688	3.021862	-0.024338
H	-2.058287	2.449032	1.348482
H	-2.058492	1.547947	-0.174143

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	1.213945
O2	C14	1.337154
O2	C20	1.437323
O3	C14	1.205542
N4	C9	1.452233
N4	C8	1.347328
N4	H33	1.006452
N5	H34	1.006166
N5	C6	1.443535
N5	C14	1.360158
C6	C7	1.537044
C6	H24	1.094182
C6	C8	1.533528
C7	C10	1.525428
C7	C11	1.526809
C7	H25	1.092432
C9	H26	1.092296
C9	C13	1.522116
C9	C12	1.515659
C10	H29	1.090241
C10	H28	1.090421
C10	H27	1.091960
C11	H31	1.090119
C11	H30	1.090003
C11	H32	1.093376
C12	C15	1.395406
C12	C16	1.386561
C13	H36	1.089086
C13	H37	1.091389
C13	H35	1.090213
C15	H38	1.083294
C15	C18	1.381213
C16	H39	1.082436
C16	C19	1.390976
C17	C21	1.500553
C17	C18	1.395181
C17	C19	1.386937
C18	H40	1.083971
C19	H41	1.083670
C20	H42	1.092555
C20	C22	1.515331
C20	C23	1.518583
C21	H45	1.091055
C21	H44	1.089308
C21	H43	1.091373
C22	H46	1.089777
C22	H47	1.089811
C22	H48	1.090837
C23	H50	1.091323
C23	H51	1.089299
C23	H49	1.090875

Total SCF energy

	Value	Units
Total Energy	-1038.13571790	Eh
Nuclear Repulsion	2077.55662450	Eh
Electronic Energy	-3115.69234240	Eh
One Electron Energy	-5539.94375787	Eh
Two Electron Energy	2424.25141547	Eh
Potential Energy	-2071.59519436	Eh
Kinetic Energy	1033.45947646	Eh
Virial Ratio	2.00452484
Dispersion correction	-0.027428957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11937	-0.27975	-0.39912
y	8.40467	-7.25324	1.15143
z	9.74971	-8.25336	1.49635
μ [Debye]			4.90518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1357179	Eh
Final Single Point Energy	-1038.16314685
Nuclear Repulsion	2077.5566245	Eh
Dispersion correction	-0.027428957	Eh

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