iprovalicarb_CONF341_water

Title:	iprovalicarb_CONF341_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398943
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_CONF341_water
O	1.579590	-2.002124	-1.510162
O	0.475424	2.878783	0.368094
O	0.088300	1.530415	-1.403854
N	0.913089	-1.227782	0.506014
N	1.919113	1.264784	-0.100943
C	2.410156	0.137060	-0.853762
C	3.898955	-0.135703	-0.572896
C	1.578837	-1.127803	-0.646344
C	0.001177	-2.312017	0.827582
C	4.751952	1.062043	-0.975719
C	4.190909	-0.557960	0.862540
C	-1.404725	-2.004119	0.360437
C	0.039997	-2.580327	2.326002
C	0.766437	1.870340	-0.449452
C	-2.121353	-2.921163	-0.395960
C	-2.027994	-0.808766	0.715001
C	-4.056985	-1.467094	-0.431990
C	-3.429513	-2.657036	-0.785544
C	-3.331905	-0.548247	0.327881
C	-0.683943	3.696414	0.081389
C	-5.458172	-1.161797	-0.870483
C	-0.463681	4.999525	0.817594
C	-1.958733	3.001209	0.515581
H	2.328789	0.363646	-1.920220
H	4.165741	-0.968655	-1.228836
H	0.351974	-3.204664	0.308243
H	5.810219	0.805763	-0.917413
H	4.591077	1.919825	-0.320469
H	4.543049	1.377220	-1.999222
H	3.917605	0.211106	1.588435
H	3.675770	-1.477887	1.138591
H	5.259370	-0.740537	0.982165
H	0.943717	-0.447326	1.146280
H	2.442238	1.610624	0.690197
H	-0.636101	-3.395853	2.579082
H	1.043575	-2.861512	2.646117
H	-0.268585	-1.701391	2.895118
H	-1.657387	-3.857578	-0.683791
H	-1.497175	-0.070565	1.306731
H	-3.966845	-3.390238	-1.375449
H	-3.796578	0.385941	0.622520
H	-0.715607	3.892941	-0.992938
H	-5.463467	-0.469663	-1.715108
H	-5.985911	-2.061795	-1.183898
H	-6.034843	-0.693615	-0.072515
H	0.460694	5.486145	0.505603
H	-1.286009	5.680194	0.599611
H	-0.431257	4.850126	1.897905
H	-2.804410	3.672166	0.361979
H	-1.926499	2.742507	1.575269
H	-2.152306	2.097485	-0.058790

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	1.229073
O2	C14	1.330424
O2	C20	1.447360
O3	C14	1.219140
N4	C9	1.452775
N4	C8	1.334596
N4	H33	1.009946
N5	C6	1.442089
N5	H34	1.009538
N5	C14	1.347894
C6	H24	1.093295
C6	C7	1.539418
C6	C8	1.527741
C7	C11	1.524472
C7	H25	1.093271
C7	C10	1.524620
C9	H26	1.090683
C9	C13	1.522747
C9	C12	1.513138
C10	H28	1.091340
C10	H29	1.091117
C10	H27	1.090416
C11	H32	1.090529
C11	H31	1.089880
C11	H30	1.092283
C12	C15	1.388042
C12	C16	1.393933
C13	H36	1.090279
C13	H37	1.091625
C13	H35	1.089147
C15	C18	1.390259
C15	H38	1.083967
C16	C19	1.384888
C16	H39	1.084829
C17	C19	1.395502
C17	C21	1.499602
C17	C18	1.390929
C18	H40	1.083651
C19	H41	1.084177
C20	C23	1.515560
C20	H42	1.092613
C20	C22	1.512816
C21	H44	1.089373
C21	H45	1.090182
C21	H43	1.092002
C22	H47	1.089518
C22	H48	1.091074
C22	H46	1.090232
C23	H51	1.088159
C23	H49	1.090388
C23	H50	1.091286

Solvation input


CPCM Dielectric	-0.05715688Eh
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	-1038.15684218	Eh
Nuclear Repulsion	2068.24694279	Eh
Electronic Energy	-3106.40378497	Eh
One Electron Energy	-5522.29075588	Eh
Two Electron Energy	2415.88697090	Eh
Potential Energy	-2071.55775828	Eh
Kinetic Energy	1033.40091609	Eh
Virial Ratio	2.00460221
Dispersion correction	-0.026807572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.95203	-1.59062	0.36141
y	8.64187	-6.88338	1.75849
z	9.16801	-6.21129	2.95672
μ [Debye]			8.79225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15684218	Eh
Final Single Point Energy	-1038.18364976
CPCM Dielectric	-0.05715688	Eh
Nuclear Repulsion	2068.24694279	Eh
Dispersion correction	-0.026807572	Eh

Report data

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