iprovalicarb_CONF218_water

Title:	iprovalicarb_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398952
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_CONF218_water
O	-0.901477	0.343664	-1.247045
O	1.926802	3.860136	-0.703951
O	3.285926	2.196005	-0.007523
N	0.298819	-1.523747	-0.829741
N	1.034414	1.915359	-0.173162
C	0.993916	0.531555	0.223744
C	0.568957	0.322736	1.695539
C	0.040299	-0.218621	-0.696694
C	-0.637067	-2.461760	-1.432044
C	1.552147	0.998582	2.642497
C	-0.857087	0.785066	1.973010
C	-1.703838	-2.869964	-0.439529
C	0.125691	-3.657068	-1.981810
C	2.173624	2.620282	-0.273358
C	-3.043908	-2.578795	-0.669832
C	-1.367733	-3.547272	0.729346
C	-3.692241	-3.655984	1.399682
C	-4.022666	-2.968075	0.234374
C	-2.346857	-3.934673	1.631989
C	3.042742	4.739508	-0.963895
C	-4.754585	-4.079549	2.370337
C	2.481811	6.144785	-0.940390
C	3.683847	4.401909	-2.295948
H	1.995553	0.114133	0.105510
H	0.619788	-0.755981	1.876908
H	-1.118468	-1.951844	-2.267340
H	2.576750	0.667561	2.469031
H	1.299999	0.758812	3.676146
H	1.524004	2.085563	2.547469
H	-0.998041	1.838202	1.721029
H	-1.601077	0.205019	1.426143
H	-1.085617	0.674041	3.033762
H	1.055509	-1.916426	-0.286196
H	0.165825	2.354558	-0.438985
H	-0.565293	-4.365295	-2.436497
H	0.838062	-3.344006	-2.745203
H	0.674573	-4.181341	-1.197868
H	-3.329266	-2.046754	-1.569986
H	-0.331105	-3.783409	0.943012
H	-5.060485	-2.731898	0.029032
H	-2.059990	-4.467534	2.530954
H	3.774765	4.631976	-0.160301
H	-5.277004	-3.218051	2.789418
H	-5.508339	-4.703884	1.888590
H	-4.334577	-4.647062	3.199813
H	2.023102	6.378695	0.020590
H	3.287760	6.858949	-1.105426
H	1.738624	6.293227	-1.725322
H	4.095918	3.393384	-2.313454
H	4.503412	5.093809	-2.490852
H	2.965249	4.496164	-3.111739

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	1.227189
O2	C20	1.444364
O2	C14	1.335503
O3	C14	1.219793
N4	H33	1.011048
N4	C8	1.337119
N4	C9	1.455514
N5	C6	1.440169
N5	C14	1.343412
N5	H34	1.008962
C6	C7	1.546084
C6	H24	1.091557
C6	C8	1.522943
C7	H25	1.095038
C7	C10	1.523207
C7	C11	1.524579
C9	C12	1.513181
C9	H26	1.090633
C9	C13	1.520790
C10	H29	1.091490
C10	H27	1.090631
C10	H28	1.090641
C11	H32	1.090755
C11	H30	1.091997
C11	H31	1.090431
C12	C15	1.390542
C12	C16	1.392114
C13	H35	1.088937
C13	H36	1.090068
C13	H37	1.091191
C15	H38	1.083870
C15	C18	1.388198
C16	C19	1.386913
C16	H39	1.084441
C17	C19	1.393446
C17	C18	1.392962
C17	C21	1.500051
C18	H40	1.083980
C19	H41	1.083684
C20	C22	1.513274
C20	H42	1.092330
C20	C23	1.516362
C21	H45	1.089270
C21	H43	1.091205
C21	H44	1.090880
C22	H46	1.090234
C22	H48	1.091091
C22	H47	1.089413
C23	H50	1.090138
C23	H49	1.089602
C23	H51	1.091230

Solvation input


CPCM Dielectric	-0.04635113Eh
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	-1038.15745210	Eh
Nuclear Repulsion	1983.15855303	Eh
Electronic Energy	-3021.31600513	Eh
One Electron Energy	-5352.11543311	Eh
Two Electron Energy	2330.79942798	Eh
Potential Energy	-2071.55883900	Eh
Kinetic Energy	1033.40138690	Eh
Virial Ratio	2.00460234
Dispersion correction	-0.024736838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.12959	-2.17532	-0.04572
y	3.72785	-5.02625	-1.29840
z	6.01068	-5.36545	0.64523
μ [Debye]			3.68715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1574521	Eh
Final Single Point Energy	-1038.18218894
CPCM Dielectric	-0.04635113	Eh
Nuclear Repulsion	1983.15855303	Eh
Dispersion correction	-0.024736838	Eh

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