iprovalicarb_CONF307_gas

Title:	iprovalicarb_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399105
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_CONF307_gas
O	0.891072	-0.609010	1.685318
O	2.726250	3.560091	1.131944
O	1.032361	3.757248	-0.350520
N	-1.175754	-0.550128	0.767301
N	1.519227	1.776766	0.642629
C	0.483119	1.029793	-0.017142
C	0.929143	0.536904	-1.415839
C	0.094982	-0.121583	0.905408
C	-1.728673	-1.709405	1.448052
C	2.097585	-0.438311	-1.351300
C	-0.219434	-0.038393	-2.237205
C	-2.218548	-2.697632	0.409945
C	-2.770105	-1.284283	2.473391
C	1.701730	3.093392	0.407417
C	-3.559579	-2.885114	0.111912
C	-1.277470	-3.422947	-0.320069
C	-3.015735	-4.488893	-1.617564
C	-3.950213	-3.768466	-0.887917
C	-1.667332	-4.301788	-1.312185
C	3.053613	4.950591	1.006767
C	-3.430362	-5.435167	-2.705472
C	3.860632	5.204558	-0.253900
C	3.821370	5.316062	2.261890
H	-0.378774	1.690076	-0.159127
H	1.267265	1.444267	-1.925031
H	-0.895144	-2.166075	1.983842
H	2.929200	-0.039521	-0.770980
H	2.470393	-0.644335	-2.355356
H	1.810451	-1.393384	-0.908324
H	-1.071641	0.644427	-2.278211
H	0.102142	-0.202784	-3.266013
H	-0.568775	-0.999122	-1.855988
H	-1.763814	-0.096737	0.087156
H	2.075981	1.297353	1.332907
H	-2.309085	-0.639740	3.220208
H	-3.592072	-0.727242	2.020896
H	-3.190612	-2.149959	2.985074
H	-4.323829	-2.349042	0.660095
H	-0.222987	-3.295558	-0.100304
H	-5.005355	-3.896612	-1.098551
H	-0.913154	-4.856775	-1.858146
H	2.128473	5.531360	0.963173
H	-2.968931	-6.415220	-2.579521
H	-4.509878	-5.578201	-2.723627
H	-3.132904	-5.063139	-3.687563
H	4.785187	4.624775	-0.250567
H	3.293846	4.956185	-1.149236
H	4.129117	6.259868	-0.315135
H	4.073292	6.376368	2.246688
H	4.752164	4.752106	2.336365
H	3.233201	5.125275	3.159277

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	1.216390
O2	C14	1.338801
O2	C20	1.433990
O3	C14	1.209640
N4	C9	1.453638
N4	H33	1.006963
N4	C8	1.348145
N5	C14	1.349865
N5	H34	1.008115
N5	C6	1.437632
C6	C8	1.525587
C6	C7	1.548622
C6	H24	1.094985
C7	C11	1.524742
C7	H25	1.094034
C7	C10	1.523308
C9	C12	1.514674
C9	C13	1.522048
C9	H26	1.091049
C10	H27	1.089673
C10	H29	1.091255
C10	H28	1.090670
C11	H31	1.090358
C11	H30	1.092786
C11	H32	1.091039
C12	C15	1.386484
C12	C16	1.394500
C13	H35	1.088903
C13	H36	1.091181
C13	H37	1.089973
C15	C18	1.390167
C15	H38	1.082569
C16	C19	1.381538
C16	H39	1.084647
C17	C19	1.395154
C17	C21	1.500298
C17	C18	1.387317
C18	H40	1.083565
C19	H41	1.083913
C20	C23	1.516032
C20	C22	1.518242
C20	H42	1.093196
C21	H45	1.091508
C21	H44	1.089102
C21	H43	1.090544
C22	H48	1.090648
C22	H46	1.091312
C22	H47	1.088376
C23	H49	1.089929
C23	H50	1.090858
C23	H51	1.089792

Total SCF energy

	Value	Units
Total Energy	-1038.13730433	Eh
Nuclear Repulsion	1971.64225824	Eh
Electronic Energy	-3009.77956257	Eh
One Electron Energy	-5328.10521695	Eh
Two Electron Energy	2318.32565437	Eh
Potential Energy	-2071.60129851	Eh
Kinetic Energy	1033.46399417	Eh
Virial Ratio	2.00452199
Dispersion correction	-0.024816786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.14095	-3.90119	-0.76024
y	2.07129	-2.63774	-0.56644
z	-7.14442	6.73614	-0.40827
μ [Debye]			2.62373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13730433	Eh
Final Single Point Energy	-1038.16212112
Nuclear Repulsion	1971.64225824	Eh
Dispersion correction	-0.024816786	Eh

Report data

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