iprovalicarb_CONF410_gas

Title:	iprovalicarb_CONF410_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399085
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_CONF410_gas
O	2.344336	-2.142758	-1.300157
O	0.378289	2.795917	0.193979
O	0.378573	1.474549	-1.642407
N	0.851964	-1.360147	0.210687
N	1.863412	1.165514	0.046601
C	2.612269	0.123166	-0.614429
C	4.027643	-0.002588	-0.028518
C	1.915715	-1.243054	-0.606164
C	-0.020325	-2.520749	0.235020
C	4.840567	1.266443	-0.262333
C	4.031710	-0.400806	1.445537
C	-1.456157	-2.038141	0.176549
C	0.307388	-3.429887	1.411152
C	0.826984	1.794175	-0.569745
C	-1.860293	-1.277888	-0.920958
C	-2.390003	-2.295488	1.170071
C	-4.089851	-1.042765	-0.013497
C	-3.152472	-0.795782	-1.015403
C	-3.686664	-1.803932	1.075001
C	-0.826129	3.465274	-0.214450
C	-5.476727	-0.475833	-0.100843
C	-0.787558	4.839265	0.423681
C	-2.039019	2.659304	0.214871
H	2.712997	0.377530	-1.673805
H	4.497146	-0.811373	-0.592839
H	0.188408	-3.076906	-0.682213
H	5.874481	1.122312	0.052256
H	4.451495	2.119590	0.297058
H	4.851796	1.543771	-1.317009
H	3.487736	-1.328741	1.622462
H	5.053973	-0.551731	1.792679
H	3.595549	0.366403	2.091215
H	0.565620	-0.551587	0.736753
H	2.223919	1.572339	0.893571
H	0.175457	-2.922272	2.368125
H	-0.318112	-4.322996	1.408874
H	1.345425	-3.751959	1.342068
H	-1.150082	-1.050703	-1.706944
H	-2.121538	-2.887351	2.035545
H	-3.437084	-0.212478	-1.883467
H	-4.393624	-2.021241	1.867168
H	-0.823558	3.567115	-1.302249
H	-5.836081	-0.451294	-1.129503
H	-6.187970	-1.056686	0.485581
H	-5.505777	0.549030	0.275329
H	0.090130	5.402541	0.107395
H	-1.671048	5.406831	0.132110
H	-0.779136	4.772582	1.512441
H	-2.952326	3.173524	-0.087179
H	-2.067603	2.538618	1.299157
H	-2.053620	1.670731	-0.242095

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	1.214417
O2	C14	1.337194
O2	C20	1.437176
O3	C14	1.205752
N4	C8	1.346300
N4	H33	1.006234
N4	C9	1.452060
N5	H34	1.006395
N5	C6	1.443689
N5	C14	1.359882
C6	C7	1.537007
C6	H24	1.094132
C6	C8	1.533562
C7	C10	1.525108
C7	H25	1.092257
C7	C11	1.526903
C9	C12	1.515897
C9	H26	1.092793
C9	C13	1.522240
C10	H29	1.090586
C10	H28	1.091859
C10	H27	1.090284
C11	H30	1.090080
C11	H31	1.090095
C11	H32	1.093502
C12	C15	1.394931
C12	C16	1.387581
C13	H37	1.089047
C13	H35	1.091273
C13	H36	1.090367
C15	C18	1.382416
C15	H38	1.083414
C16	H39	1.082322
C16	C19	1.389962
C17	C21	1.500822
C17	C18	1.394093
C17	C19	1.388079
C18	H40	1.083874
C19	H41	1.083764
C20	H42	1.092559
C20	C23	1.518225
C20	C22	1.515437
C21	H43	1.089899
C21	H45	1.092105
C21	H44	1.089564
C22	H46	1.089795
C22	H47	1.089816
C22	H48	1.090833
C23	H50	1.091356
C23	H51	1.089178
C23	H49	1.090773

Total SCF energy

	Value	Units
Total Energy	-1038.13624785	Eh
Nuclear Repulsion	2069.32387455	Eh
Electronic Energy	-3107.46012240	Eh
One Electron Energy	-5523.42178688	Eh
Two Electron Energy	2415.96166448	Eh
Potential Energy	-2071.59138149	Eh
Kinetic Energy	1033.45513364	Eh
Virial Ratio	2.00452958
Dispersion correction	-0.027047161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16968	-0.28828	-0.45795
y	8.45196	-7.30037	1.15159
z	9.79492	-8.28421	1.51071
μ [Debye]			4.96667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13624785	Eh
Final Single Point Energy	-1038.16329501
Nuclear Repulsion	2069.32387455	Eh
Dispersion correction	-0.027047161	Eh

Report data

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