iprovalicarb_CONF92_gas

Title:	iprovalicarb_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399066
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_CONF92_gas
O	1.756516	-1.610327	1.376029
O	-0.228193	2.381575	-0.029222
O	0.550567	1.188251	-1.778069
N	1.077411	-1.668339	-0.798620
N	1.630493	1.214952	0.225840
C	2.535575	0.124105	-0.088056
C	3.851775	0.251584	0.674762
C	1.772370	-1.165395	0.245298
C	-0.052455	-2.589519	-0.688252
C	4.780482	-0.904835	0.318391
C	4.524716	1.587375	0.376756
C	-1.275944	-1.880502	-0.140328
C	0.288818	-3.891762	0.022941
C	0.632251	1.561368	-0.628208
C	-1.474520	-1.674057	1.222037
C	-2.223103	-1.370705	-1.021961
C	-3.547475	-0.493024	0.796915
C	-2.590665	-0.989283	1.677195
C	-3.340506	-0.690468	-0.563796
C	-1.419970	2.750030	-0.742691
C	-4.779255	0.200533	1.300449
C	-1.139532	3.905831	-1.684520
C	-2.449976	3.094429	0.314014
H	2.754817	0.178621	-1.157701
H	3.633982	0.190820	1.746212
H	-0.279176	-2.854060	-1.724729
H	4.357605	-1.871148	0.589189
H	5.730229	-0.807433	0.844959
H	5.001873	-0.916593	-0.751517
H	3.898619	2.437310	0.644607
H	5.459126	1.675866	0.931986
H	4.764011	1.677775	-0.685198
H	1.043695	-1.072878	-1.612517
H	1.475698	1.399928	1.205287
H	-0.544917	-4.585674	-0.083469
H	1.168871	-4.347158	-0.430909
H	0.491033	-3.758858	1.081090
H	-0.751357	-2.039689	1.937734
H	-2.088984	-1.507598	-2.089060
H	-2.721254	-0.842707	2.743152
H	-4.064107	-0.312279	-1.276781
H	-1.767705	1.885608	-1.313899
H	-5.595692	-0.509245	1.448784
H	-4.602301	0.692112	2.256857
H	-5.132384	0.956332	0.598928
H	-0.409750	3.633391	-2.444840
H	-2.057381	4.198357	-2.195966
H	-0.770208	4.775571	-1.138888
H	-2.137578	3.949697	0.914973
H	-2.626934	2.248458	0.977461
H	-3.396439	3.350498	-0.162830

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	1.215224
O2	C14	1.331123
O2	C20	1.437056
O3	C14	1.211639
N4	C8	1.351179
N4	C9	1.461968
N4	H33	1.009029
N5	C6	1.451775
N5	C14	1.358635
N5	H34	1.008709
C6	H24	1.093243
C6	C7	1.526606
C6	C8	1.535063
C7	C11	1.525121
C7	H25	1.095048
C7	C10	1.525386
C9	H26	1.093466
C9	C13	1.522531
C9	C12	1.516526
C10	H27	1.088998
C10	H28	1.090312
C10	H29	1.092637
C11	H30	1.089096
C11	H31	1.090520
C11	H32	1.092328
C12	C16	1.390784
C12	C15	1.392153
C13	H36	1.089889
C13	H37	1.085465
C13	H35	1.089932
C15	C18	1.386313
C15	H38	1.081145
C16	H39	1.084172
C16	C19	1.386083
C17	C21	1.500616
C17	C18	1.391636
C17	C19	1.390451
C18	H40	1.083883
C19	H41	1.083962
C20	C22	1.517090
C20	H42	1.092897
C20	C23	1.515305
C21	H45	1.089983
C21	H44	1.089807
C21	H43	1.091951
C22	H48	1.091129
C22	H46	1.088527
C22	H47	1.090686
C23	H51	1.090295
C23	H50	1.089561
C23	H49	1.090976

Total SCF energy

	Value	Units
Total Energy	-1038.13412626	Eh
Nuclear Repulsion	2119.07728031	Eh
Electronic Energy	-3157.21140657	Eh
One Electron Energy	-5623.31218966	Eh
Two Electron Energy	2466.10078309	Eh
Potential Energy	-2071.60166661	Eh
Kinetic Energy	1033.46754035	Eh
Virial Ratio	2.00451546
Dispersion correction	-0.028893930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73914	-1.33565	-0.59651
y	6.81143	-6.30680	0.50463
z	0.57346	-0.78658	-0.21311
μ [Debye]			2.05854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13412626	Eh
Final Single Point Energy	-1038.16302019
Nuclear Repulsion	2119.07728031	Eh
Dispersion correction	-0.028893930	Eh

Report data

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