iprovalicarb_CONF505_gas

Title:	iprovalicarb_CONF505_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399075
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_CONF505_gas
O	2.442519	-1.847856	-1.379370
O	0.140191	2.828325	-0.060238
O	0.445798	1.399273	-1.785746
N	0.949089	-1.190695	0.184285
N	1.811319	1.378427	0.025798
C	2.695339	0.364162	-0.505289
C	3.968226	0.285629	0.361193
C	2.009875	-1.000721	-0.624432
C	0.100599	-2.368025	0.121940
C	3.707786	-0.251030	1.767290
C	5.075989	-0.510004	-0.319529
C	-1.337056	-1.921409	0.260701
C	0.529287	-3.421277	1.137382
C	0.764767	1.842188	-0.711914
C	-1.898348	-1.619655	1.497335
C	-2.115380	-1.726571	-0.874331
C	-3.977337	-0.948918	0.457751
C	-3.194503	-1.136644	1.592188
C	-3.414713	-1.255160	-0.777203
C	-1.093121	3.315431	-0.614137
C	-5.390512	-0.456127	0.567091
C	-1.298649	4.699609	-0.033084
C	-2.229369	2.367233	-0.275280
H	2.994602	0.629697	-1.523833
H	4.323990	1.319931	0.450917
H	0.230939	-2.794626	-0.874746
H	2.922252	0.292580	2.295472
H	4.611557	-0.173768	2.372066
H	3.419385	-1.302655	1.745345
H	5.995592	-0.439620	0.262456
H	4.818723	-1.562949	-0.417011
H	5.285024	-0.129796	-1.319393
H	0.631864	-0.415292	0.741397
H	2.104472	1.914808	0.825449
H	0.501017	-3.042186	2.159496
H	-0.117146	-4.297249	1.083527
H	1.550258	-3.738398	0.928212
H	-1.325130	-1.760420	2.406084
H	-1.694702	-1.937467	-1.850030
H	-3.604293	-0.903412	2.568098
H	-3.997164	-1.114828	-1.680098
H	-0.990422	3.386431	-1.699817
H	-5.509093	0.243745	1.394097
H	-5.711304	0.048985	-0.343469
H	-6.083005	-1.282202	0.740948
H	-1.395290	4.665062	1.052970
H	-0.472383	5.364823	-0.282930
H	-2.212168	5.137241	-0.435121
H	-3.165620	2.750746	-0.682809
H	-2.351607	2.268251	0.804581
H	-2.071950	1.374887	-0.695701

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	1.214393
O2	C14	1.336878
O2	C20	1.437058
O3	C14	1.204587
N4	C9	1.452559
N4	C8	1.347360
N4	H33	1.006109
N5	H34	1.006521
N5	C6	1.446471
N5	C14	1.361824
C6	H24	1.094303
C6	C7	1.541817
C6	C8	1.531980
C7	C10	1.527397
C7	H25	1.097451
C7	C11	1.524321
C9	H26	1.091952
C9	C13	1.524544
C9	C12	1.511811
C10	H27	1.091582
C10	H28	1.090195
C10	H29	1.090675
C11	H30	1.090564
C11	H31	1.088293
C11	H32	1.089946
C12	C16	1.389981
C12	C15	1.391175
C13	H35	1.090516
C13	H37	1.089357
C13	H36	1.090001
C15	H38	1.083614
C15	C18	1.386476
C16	H39	1.083252
C16	C19	1.385615
C17	C21	1.500620
C17	C19	1.391201
C17	C18	1.391049
C18	H40	1.083847
C19	H41	1.083587
C20	H42	1.092835
C20	C23	1.518210
C20	C22	1.515194
C21	H43	1.089872
C21	H44	1.089571
C21	H45	1.091867
C22	H47	1.089793
C22	H46	1.090892
C22	H48	1.089804
C23	H50	1.091256
C23	H51	1.089167
C23	H49	1.090747

Total SCF energy

	Value	Units
Total Energy	-1038.13353138	Eh
Nuclear Repulsion	2083.83529582	Eh
Electronic Energy	-3121.96882720	Eh
One Electron Energy	-5552.61022512	Eh
Two Electron Energy	2430.64139792	Eh
Potential Energy	-2071.59676084	Eh
Kinetic Energy	1033.46322946	Eh
Virial Ratio	2.00451908
Dispersion correction	-0.027757828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21591	0.49989	-0.71603
y	4.23516	-3.14803	1.08713
z	9.53951	-7.98028	1.55923
μ [Debye]			5.16288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13353138	Eh
Final Single Point Energy	-1038.1612892
Nuclear Repulsion	2083.83529582	Eh
Dispersion correction	-0.027757828	Eh

Report data

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