iprovalicarb_CONF217_gas

Title:	iprovalicarb_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399119
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_CONF217_gas
O	-0.954139	0.524974	-1.327187
O	2.080205	3.750541	-0.894342
O	3.384197	1.977205	-0.394593
N	0.033602	-1.486691	-1.014444
N	1.114882	1.867890	-0.259808
C	1.044572	0.458554	0.008153
C	0.794496	0.140208	1.501425
C	-0.060784	-0.149250	-0.853346
C	-1.025338	-2.302235	-1.588626
C	1.924233	0.687036	2.365499
C	-0.557603	0.649547	1.986989
C	-1.945296	-2.804581	-0.494586
C	-0.420088	-3.397343	-2.454588
C	2.294099	2.486087	-0.510824
C	-3.036217	-2.029783	-0.107227
C	-1.705779	-3.986219	0.194224
C	-3.619330	-3.612067	1.626699
C	-3.857574	-2.427871	0.932913
C	-2.530706	-4.382378	1.237883
C	3.227086	4.575829	-1.140053
C	-4.519422	-4.037675	2.749804
C	3.781475	5.113438	0.167241
C	2.764627	5.680892	-2.068803
H	2.004720	0.014970	-0.272051
H	0.797752	-0.951967	1.599197
H	-1.598970	-1.637588	-2.235169
H	2.903047	0.352604	2.022522
H	1.798636	0.362168	3.399207
H	1.929090	1.777408	2.363785
H	-0.642288	1.728830	1.850159
H	-1.394868	0.175786	1.474279
H	-0.675012	0.447048	3.052029
H	0.760571	-1.973897	-0.515315
H	0.261295	2.314490	-0.559358
H	0.254814	-4.047978	-1.895184
H	-1.201400	-4.024428	-2.881870
H	0.151167	-2.957180	-3.270948
H	-3.237563	-1.099407	-0.624349
H	-0.872569	-4.622514	-0.078929
H	-4.700919	-1.806030	1.210136
H	-2.321337	-5.311155	1.755234
H	3.995600	3.979576	-1.638460
H	-4.174229	-4.960918	3.213333
H	-4.569938	-3.276274	3.529438
H	-5.538705	-4.207466	2.399474
H	4.122768	4.308627	0.816433
H	4.635403	5.763048	-0.028534
H	3.030738	5.699411	0.699776
H	2.368914	5.277724	-3.000718
H	3.603145	6.331981	-2.315750
H	1.990814	6.293705	-1.604558

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	1.215396
O2	C14	1.338537
O2	C20	1.434158
O3	C14	1.208629
N4	C8	1.350411
N4	C9	1.454700
N4	H33	1.007464
N5	H34	1.008857
N5	C6	1.436306
N5	C14	1.354891
C6	C7	1.547173
C6	H24	1.094150
C6	C8	1.527553
C7	C10	1.523795
C7	H25	1.096547
C7	C11	1.524261
C9	H26	1.090334
C9	C13	1.521670
C9	C12	1.515123
C10	H29	1.090384
C10	H27	1.089750
C10	H28	1.090810
C11	H32	1.090459
C11	H30	1.091213
C11	H31	1.090107
C12	C16	1.388559
C12	C15	1.393007
C13	H37	1.089275
C13	H36	1.089153
C13	H35	1.091674
C15	C18	1.383833
C15	H38	1.083307
C16	C19	1.388046
C16	H39	1.083385
C17	C18	1.392989
C17	C21	1.500891
C17	C19	1.389122
C18	H40	1.083868
C19	H41	1.083565
C20	H42	1.092951
C20	C23	1.515787
C20	C22	1.518350
C21	H43	1.089218
C21	H44	1.090923
C21	H45	1.091099
C22	H47	1.090648
C22	H46	1.088876
C22	H48	1.091130
C23	H51	1.090802
C23	H49	1.089770
C23	H50	1.089960

Total SCF energy

	Value	Units
Total Energy	-1038.13803540	Eh
Nuclear Repulsion	1983.45026088	Eh
Electronic Energy	-3021.58829628	Eh
One Electron Energy	-5351.91149779	Eh
Two Electron Energy	2330.32320151	Eh
Potential Energy	-2071.59810247	Eh
Kinetic Energy	1033.46006707	Eh
Virial Ratio	2.00452651
Dispersion correction	-0.024788880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32043	-3.60460	-0.28417
y	4.03073	-4.89056	-0.85982
z	8.59312	-8.19275	0.40037
μ [Debye]			2.51670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1380354	Eh
Final Single Point Energy	-1038.16282428
Nuclear Repulsion	1983.45026088	Eh
Dispersion correction	-0.024788880	Eh

Report data

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