iprovalicarb_CONF7_gas

Title:	iprovalicarb_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399068
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_CONF7_gas
O	1.491031	-1.998576	-1.711031
O	-0.219678	2.370272	-0.453137
O	0.849692	1.289056	1.210644
N	1.178277	-1.578103	0.493655
N	1.512874	1.113365	-0.968083
C	2.461046	0.014235	-0.848498
C	3.568699	0.223385	0.192206
C	1.674515	-1.300675	-0.734821
C	0.114499	-2.552764	0.678034
C	4.546888	-0.945944	0.125203
C	4.291627	1.543188	-0.048682
C	-1.225021	-1.935310	0.327466
C	0.170694	-3.112574	2.091951
C	0.719916	1.561006	0.035402
C	-1.841943	-2.229883	-0.882889
C	-1.838695	-1.010658	1.166675
C	-3.661878	-0.713017	-0.396513
C	-3.041024	-1.630572	-1.237449
C	-3.037336	-0.413371	0.810743
C	-1.200343	2.901885	0.450551
C	-4.973852	-0.086229	-0.770352
C	-2.444168	3.150293	-0.378194
C	-0.674853	4.159847	1.115182
H	2.953922	-0.039866	-1.822204
H	3.141780	0.254522	1.196074
H	0.308326	-3.366927	-0.020956
H	4.068185	-1.897528	0.357046
H	5.356817	-0.806370	0.841777
H	4.997351	-1.032023	-0.866227
H	5.101066	1.670350	0.671037
H	4.734160	1.575383	-1.047314
H	3.627282	2.399978	0.050555
H	1.222379	-0.837092	1.179777
H	1.191437	1.314271	-1.900638
H	-0.621967	-3.843777	2.244519
H	1.128574	-3.601417	2.267789
H	0.051375	-2.335631	2.849027
H	-1.369506	-2.927015	-1.563655
H	-1.380996	-0.738896	2.110248
H	-3.497538	-1.878672	-2.188699
H	-3.496143	0.300759	1.485341
H	-1.419990	2.150857	1.212725
H	-5.807244	-0.758307	-0.556315
H	-5.151779	0.835888	-0.217204
H	-5.017037	0.151434	-1.833494
H	-3.240713	3.538394	0.257017
H	-2.260895	3.881329	-1.166913
H	-2.798868	2.227156	-0.836793
H	0.208559	3.953184	1.717489
H	-1.435424	4.577410	1.775691
H	-0.423648	4.919699	0.373658

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	1.213968
O2	C20	1.435607
O2	C14	1.332824
O3	C14	1.213257
N4	H33	1.010844
N4	C9	1.454504
N4	C8	1.353651
N5	C6	1.456509
N5	H34	1.006650
N5	C14	1.355045
C6	H24	1.092683
C6	C7	1.534179
C6	C8	1.536405
C7	H25	1.091320
C7	C11	1.523986
C7	C10	1.525999
C9	C13	1.521745
C9	H26	1.090421
C9	C12	1.516068
C10	H27	1.090147
C10	H29	1.092364
C10	H28	1.090387
C11	H32	1.088711
C11	H31	1.092766
C11	H30	1.090577
C12	C16	1.391348
C12	C15	1.390081
C13	H37	1.091348
C13	H36	1.089688
C13	H35	1.089149
C15	C18	1.386608
C15	H38	1.082881
C16	H39	1.083362
C16	C19	1.385705
C17	C19	1.391872
C17	C18	1.390878
C17	C21	1.501298
C18	H40	1.083898
C19	H41	1.084236
C20	H42	1.092336
C20	C23	1.516688
C20	C22	1.515132
C21	H45	1.090238
C21	H43	1.091807
C21	H44	1.089922
C22	H47	1.090908
C22	H48	1.090095
C22	H46	1.090229
C23	H51	1.091026
C23	H50	1.090458
C23	H49	1.088990

Total SCF energy

	Value	Units
Total Energy	-1038.13433913	Eh
Nuclear Repulsion	2125.12113476	Eh
Electronic Energy	-3163.25547389	Eh
One Electron Energy	-5635.28127554	Eh
Two Electron Energy	2472.02580166	Eh
Potential Energy	-2071.59495374	Eh
Kinetic Energy	1033.46061461	Eh
Virial Ratio	2.00452240
Dispersion correction	-0.029160778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61304	-1.12667	-0.51363
y	9.00560	-8.14148	0.86412
z	5.72818	-5.37160	0.35658
μ [Debye]			2.71112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13433913	Eh
Final Single Point Energy	-1038.16349991
Nuclear Repulsion	2125.12113476	Eh
Dispersion correction	-0.029160778	Eh

Report data

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