iprovalicarb_CONF132_gas

Title:	iprovalicarb_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399134
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_CONF132_gas
O	1.713392	-1.550062	1.325544
O	0.137611	2.757659	0.025930
O	0.643530	1.437098	-1.733268
N	0.951419	-1.519195	-0.823296
N	1.798597	1.314253	0.221624
C	2.569161	0.142451	-0.144633
C	3.926426	0.121607	0.557445
C	1.712241	-1.084127	0.202199
C	-0.133537	-2.493232	-0.745292
C	4.720860	-1.112398	0.139888
C	4.719093	1.388394	0.252098
C	-1.405962	-1.884263	-0.192214
C	0.262788	-3.792965	-0.054493
C	0.829881	1.802252	-0.593370
C	-2.484869	-1.647241	-1.036613
C	-1.536574	-1.534660	1.149131
C	-3.789020	-0.722427	0.773427
C	-3.657416	-1.078626	-0.564053
C	-2.708278	-0.960717	1.616736
C	-1.000234	3.315755	-0.652322
C	-5.062189	-0.116233	1.287329
C	-1.226015	4.683191	-0.040052
C	-2.200673	2.400677	-0.495719
H	2.744696	0.193444	-1.222443
H	3.751576	0.059533	1.636725
H	-0.333720	-2.747621	-1.789922
H	4.220788	-2.039140	0.416853
H	5.698515	-1.115733	0.622513
H	4.891127	-1.124471	-0.939275
H	4.924216	1.475464	-0.817175
H	4.196876	2.293296	0.559914
H	5.679219	1.369618	0.769033
H	0.910048	-0.904369	-1.621984
H	1.740786	1.539037	1.202527
H	-0.524710	-4.529861	-0.211453
H	1.185171	-4.186166	-0.482351
H	0.410121	-3.675215	1.014650
H	-2.409562	-1.908695	-2.086234
H	-0.717383	-1.702582	1.834861
H	-4.478586	-0.904605	-1.249718
H	-2.782825	-0.694141	2.664588
H	-0.761747	3.426093	-1.712809
H	-5.431778	0.664071	0.621256
H	-5.850813	-0.866102	1.373839
H	-4.926362	0.327647	2.272832
H	-0.351521	5.322365	-0.157731
H	-2.066270	5.173725	-0.530978
H	-1.457077	4.609994	1.023273
H	-2.024112	1.419072	-0.933162
H	-3.065768	2.835604	-0.997944
H	-2.456729	2.262103	0.555611

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	1.216142
O2	C14	1.332506
O2	C20	1.437424
O3	C14	1.211376
N4	C9	1.460124
N4	H33	1.008774
N4	C8	1.348990
N5	H34	1.007988
N5	C6	1.449494
N5	C14	1.356749
C6	H24	1.093200
C6	C7	1.528240
C6	C8	1.535936
C7	H25	1.095112
C7	C11	1.525224
C7	C10	1.525860
C9	H26	1.093636
C9	C13	1.524330
C9	C12	1.515191
C10	H28	1.090297
C10	H27	1.088867
C10	H29	1.092579
C11	H31	1.089178
C11	H32	1.090604
C11	H30	1.092246
C12	C15	1.390406
C12	C16	1.392296
C13	H36	1.090165
C13	H37	1.085651
C13	H35	1.089865
C15	H38	1.084312
C15	C18	1.386183
C16	C19	1.385985
C16	H39	1.081433
C17	C21	1.500842
C17	C19	1.391386
C17	C18	1.390342
C18	H40	1.083854
C19	H41	1.083796
C20	H42	1.092558
C20	C23	1.517546
C20	C22	1.515168
C21	H43	1.090469
C21	H45	1.089355
C21	H44	1.091657
C22	H46	1.089556
C22	H48	1.090600
C22	H47	1.089798
C23	H49	1.089072
C23	H50	1.090771
C23	H51	1.090900

Total SCF energy

	Value	Units
Total Energy	-1038.13532428	Eh
Nuclear Repulsion	2092.28114788	Eh
Electronic Energy	-3130.41647216	Eh
One Electron Energy	-5569.78905464	Eh
Two Electron Energy	2439.37258248	Eh
Potential Energy	-2071.59645550	Eh
Kinetic Energy	1033.46113122	Eh
Virial Ratio	2.00452285
Dispersion correction	-0.027768344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59829	-1.10561	-0.50731
y	4.95796	-4.40520	0.55276
z	1.29782	-1.51825	-0.22043
μ [Debye]			1.98764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13532428	Eh
Final Single Point Energy	-1038.16309263
Nuclear Repulsion	2092.28114788	Eh
Dispersion correction	-0.027768344	Eh

Report data

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