iprovalicarb_CONF449_water

Title:	iprovalicarb_CONF449_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398916
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_CONF449_water
O	2.016495	-1.730279	-1.664128
O	0.170978	2.844210	0.170501
O	0.142059	1.330922	-1.507994
N	1.046393	-1.209434	0.314921
N	1.852718	1.416719	-0.032446
C	2.603053	0.370424	-0.688076
C	3.990617	0.233075	-0.028729
C	1.843843	-0.954964	-0.725068
C	0.178254	-2.370811	0.446322
C	3.946125	-0.261779	1.413066
C	4.926065	-0.632810	-0.862431
C	-1.264571	-1.922087	0.309307
C	0.494129	-3.111743	1.734956
C	0.673088	1.831927	-0.531110
C	-2.144716	-1.861156	1.382725
C	-1.725758	-1.508619	-0.940255
C	-3.900456	-0.966136	-0.027615
C	-3.442183	-1.390795	1.214597
C	-3.019303	-1.042473	-1.106410
C	-1.140514	3.346395	-0.177089
C	-5.280113	-0.403367	-0.193572
C	-1.199741	4.763092	0.350126
C	-2.214352	2.458398	0.419887
H	2.769230	0.642247	-1.734821
H	4.401637	1.248442	-0.026770
H	0.406264	-3.031238	-0.390640
H	4.937968	-0.180012	1.858914
H	3.650446	-1.310346	1.471947
H	3.265341	0.313831	2.042718
H	4.643327	-1.685681	-0.837306
H	4.952153	-0.314054	-1.905176
H	5.940879	-0.561543	-0.470984
H	0.954204	-0.501092	1.029705
H	2.264566	1.909043	0.747088
H	-0.159321	-3.975137	1.857421
H	1.522794	-3.470335	1.714806
H	0.380585	-2.472900	2.611971
H	-1.833200	-2.182052	2.368659
H	-1.065441	-1.558047	-1.798769
H	-4.106732	-1.355710	2.070254
H	-3.349439	-0.730026	-2.090362
H	-1.235695	3.365084	-1.264783
H	-5.985661	-0.850728	0.506398
H	-5.281878	0.673710	-0.009200
H	-5.659677	-0.557844	-1.203332
H	-1.098841	4.793197	1.436104
H	-0.421251	5.387348	-0.089258
H	-2.161867	5.205032	0.092274
H	-2.158550	1.435515	0.046943
H	-3.197415	2.849747	0.155650
H	-2.145470	2.434775	1.508652

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	1.229941
O2	C14	1.330071
O2	C20	1.446727
O3	C14	1.219549
N4	H33	1.010526
N4	C9	1.455929
N4	C8	1.335013
N5	C14	1.346325
N5	C6	1.444848
N5	H34	1.009790
C6	H24	1.094156
C6	C7	1.542380
C6	C8	1.527881
C7	H25	1.095405
C7	C10	1.525003
C7	C11	1.523115
C9	C13	1.519650
C9	H26	1.090256
C9	C12	1.517192
C10	H29	1.091446
C10	H27	1.090513
C10	H28	1.091048
C11	H30	1.090463
C11	H32	1.090026
C11	H31	1.090689
C12	C16	1.394652
C12	C15	1.389458
C13	H36	1.089562
C13	H37	1.090948
C13	H35	1.089699
C15	H38	1.082628
C15	C18	1.390297
C16	H39	1.084208
C16	C19	1.384976
C17	C19	1.395011
C17	C18	1.390482
C17	C21	1.499235
C18	H40	1.083977
C19	H41	1.083870
C20	H42	1.092011
C20	C22	1.512777
C20	C23	1.515931
C21	H45	1.089746
C21	H44	1.092745
C21	H43	1.089903
C22	H48	1.089718
C22	H46	1.091071
C22	H47	1.090321
C23	H51	1.091198
C23	H50	1.090591
C23	H49	1.090179

Solvation input


CPCM Dielectric	-0.05282406Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.15473098	Eh
Nuclear Repulsion	2096.21908682	Eh
Electronic Energy	-3134.37381780	Eh
One Electron Energy	-5578.52577495	Eh
Two Electron Energy	2444.15195715	Eh
Potential Energy	-2071.54656319	Eh
Kinetic Energy	1033.39183221	Eh
Virial Ratio	2.00460900
Dispersion correction	-0.028260330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43634	-0.57911	-0.14277
y	4.68605	-2.93448	1.75157
z	9.90853	-6.79814	3.11039
μ [Debye]			9.08063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15473098	Eh
Final Single Point Energy	-1038.18299131
CPCM Dielectric	-0.05282406	Eh
Nuclear Repulsion	2096.21908682	Eh
Dispersion correction	-0.028260330	Eh

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