iprovalicarb_CONF3_gas

Title:	iprovalicarb_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399109
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_CONF3_gas
O	1.493784	-2.028593	-1.691940
O	-0.219567	2.341173	-0.544575
O	0.856227	1.317828	1.151514
N	1.193500	-1.573455	0.508299
N	1.528293	1.088012	-1.018363
C	2.476198	-0.007546	-0.864054
C	3.575807	0.225424	0.180033
C	1.685755	-1.317633	-0.726697
C	0.125265	-2.538721	0.715204
C	4.557140	-0.942554	0.143301
C	4.297747	1.541628	-0.081997
C	-1.213684	-1.911112	0.381839
C	0.200599	-3.091772	2.131005
C	0.726544	1.556084	-0.030791
C	-1.815139	-0.990813	1.233639
C	-1.841350	-2.190653	-0.827040
C	-3.645941	-0.664175	-0.314737
C	-3.011892	-0.381669	0.891105
C	-3.037770	-1.579182	-1.168207
C	-1.208877	2.888406	0.340960
C	-4.951294	-0.017835	-0.678072
C	-2.457591	3.086147	-0.494002
C	-0.703453	4.178240	0.958285
H	2.977032	-0.084517	-1.832058
H	3.142735	0.276400	1.180283
H	0.301582	-3.357639	0.017268
H	4.078185	-1.891590	0.385379
H	5.358851	-0.789328	0.866273
H	5.018700	-1.043604	-0.841489
H	4.746521	1.555371	-1.078215
H	3.631168	2.398822	-0.003515
H	5.102288	1.684171	0.640278
H	1.243698	-0.820565	1.180599
H	1.208621	1.256731	-1.957776
H	-0.597595	-3.812589	2.302959
H	1.155855	-3.590976	2.291166
H	0.105754	-2.309361	2.885969
H	-1.350247	-0.731119	2.176924
H	-1.379056	-2.885708	-1.516800
H	-3.461177	0.328841	1.575734
H	-3.501819	-1.815624	-2.118755
H	-1.414151	2.161962	1.130252
H	-5.783555	-0.714393	-0.559954
H	-5.159969	0.846887	-0.048761
H	-4.958420	0.318292	-1.715482
H	-2.796820	2.141970	-0.919697
H	-3.260297	3.481937	0.128729
H	-2.287841	3.793160	-1.307348
H	-1.469087	4.605540	1.606730
H	-0.467879	4.916048	0.189814
H	0.185448	4.008531	1.564246

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	1.214089
O2	C20	1.436096
O2	C14	1.332466
O3	C14	1.213025
N4	H33	1.010619
N4	C9	1.454536
N4	C8	1.353874
N5	C6	1.456909
N5	H34	1.006555
N5	C14	1.355430
C6	H24	1.092607
C6	C7	1.534123
C6	C8	1.536228
C7	H25	1.091169
C7	C11	1.523893
C7	C10	1.525954
C9	C13	1.521852
C9	H26	1.090334
C9	C12	1.515853
C10	H27	1.090261
C10	H29	1.092273
C10	H28	1.090370
C11	H31	1.088700
C11	H30	1.092720
C11	H32	1.090544
C12	C15	1.390777
C12	C16	1.390502
C13	H37	1.091390
C13	H36	1.089665
C13	H35	1.089155
C15	H38	1.083214
C15	C18	1.385858
C16	C19	1.386258
C16	H39	1.082860
C17	C18	1.391360
C17	C19	1.391230
C17	C21	1.501238
C18	H40	1.084158
C19	H41	1.083876
C20	H42	1.092172
C20	C23	1.516646
C20	C22	1.515107
C21	H45	1.090528
C21	H43	1.091697
C21	H44	1.089643
C22	H48	1.090969
C22	H46	1.089845
C22	H47	1.090312
C23	H50	1.091056
C23	H49	1.090533
C23	H51	1.089098

Total SCF energy

	Value	Units
Total Energy	-1038.13407546	Eh
Nuclear Repulsion	2128.06741097	Eh
Electronic Energy	-3166.20148643	Eh
One Electron Energy	-5641.17346686	Eh
Two Electron Energy	2474.97198043	Eh
Potential Energy	-2071.59834084	Eh
Kinetic Energy	1033.46426537	Eh
Virial Ratio	2.00451860
Dispersion correction	-0.029350609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58869	-1.10299	-0.51430
y	9.05800	-8.20515	0.85285
z	5.55087	-5.20504	0.34582
μ [Debye]			2.67970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13407546	Eh
Final Single Point Energy	-1038.16342607
Nuclear Repulsion	2128.06741097	Eh
Dispersion correction	-0.029350609	Eh

Report data

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