iprovalicarb_CONF520_water

Title:	iprovalicarb_CONF520_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398908
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_CONF520_water
O	1.889426	-1.754244	-1.709538
O	-0.234902	2.267286	0.331484
O	0.098411	0.946128	-1.471982
N	1.185034	-1.581534	0.437440
N	1.686240	1.181850	0.119265
C	2.564982	0.192806	-0.468299
C	3.834621	0.043362	0.384751
C	1.837248	-1.142274	-0.647878
C	0.137076	-2.594500	0.405817
C	4.713170	-1.088717	-0.134323
C	4.623305	1.348697	0.412200
C	-1.201985	-1.891092	0.331518
C	0.268944	-3.532091	1.594791
C	0.478311	1.432416	-0.419901
C	-1.917608	-1.849234	-0.860996
C	-1.705026	-1.192264	1.425063
C	-3.601767	-0.420736	0.131562
C	-3.098929	-1.127714	-0.959082
C	-2.887357	-0.473478	1.325699
C	-1.530240	2.694077	-0.151398
C	-4.859966	0.387068	0.015455
C	-1.370069	3.786468	-1.189781
C	-2.299406	3.165369	1.062696
H	2.865676	0.511692	-1.470921
H	3.527826	-0.198566	1.408952
H	0.276190	-3.173814	-0.506282
H	5.637115	-1.134258	0.442422
H	4.984968	-0.933272	-1.180146
H	4.237621	-2.066059	-0.049661
H	4.931196	1.639082	-0.594348
H	4.059796	2.177057	0.842320
H	5.524879	1.228723	1.013760
H	1.163415	-0.967943	1.241207
H	1.901855	1.546906	1.035798
H	0.216840	-2.998603	2.544759
H	-0.529953	-4.272933	1.581705
H	1.220496	-4.062019	1.558954
H	-1.543462	-2.381319	-1.727923
H	-1.172007	-1.195853	2.368957
H	-3.632330	-1.106304	-1.902439
H	-3.255992	0.064184	2.191321
H	-2.042416	1.834179	-0.589235
H	-5.078010	0.919409	0.940599
H	-4.784760	1.126630	-0.783453
H	-5.720730	-0.242670	-0.215795
H	-0.853572	4.652722	-0.773248
H	-0.821049	3.445531	-2.066967
H	-2.353755	4.114425	-1.526655
H	-2.383841	2.382256	1.816318
H	-3.308596	3.447050	0.762852
H	-1.831301	4.038385	1.520758

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	1.226520
O2	C14	1.330511
O2	C20	1.446799
O3	C14	1.219703
N4	H33	1.011436
N4	C9	1.457846
N4	C8	1.340242
N5	C6	1.447628
N5	C14	1.346319
N5	H34	1.009846
C6	C7	1.536884
C6	H24	1.094238
C6	C8	1.531105
C7	H25	1.096193
C7	C11	1.525344
C7	C10	1.524103
C9	H26	1.089441
C9	C13	1.519910
C9	C12	1.514393
C10	H28	1.091688
C10	H29	1.090189
C10	H27	1.090130
C11	H31	1.090287
C11	H32	1.090460
C11	H30	1.091906
C12	C16	1.391852
C12	C15	1.391387
C13	H35	1.090763
C13	H37	1.089752
C13	H36	1.089612
C15	C18	1.387707
C15	H38	1.083818
C16	H39	1.084001
C16	C19	1.387239
C17	C21	1.499698
C17	C18	1.393617
C17	C19	1.392525
C18	H40	1.083927
C19	H41	1.083639
C20	C23	1.512533
C20	C22	1.515656
C20	H42	1.092451
C21	H43	1.089413
C21	H44	1.091266
C21	H45	1.091312
C22	H46	1.091176
C22	H47	1.089549
C22	H48	1.090265
C23	H49	1.090111
C23	H51	1.091375
C23	H50	1.089823

Solvation input


CPCM Dielectric	-0.05950587Eh
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	-1038.15551701	Eh
Nuclear Repulsion	2131.87933769	Eh
Electronic Energy	-3170.03485470	Eh
One Electron Energy	-5649.90338889	Eh
Two Electron Energy	2479.86853419	Eh
Potential Energy	-2071.56158545	Eh
Kinetic Energy	1033.40606843	Eh
Virial Ratio	2.00459592
Dispersion correction	-0.029684959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42597	-1.70131	-0.27535
y	7.97374	-6.52983	1.44391
z	7.58171	-4.21212	3.36959
μ [Debye]			9.34430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15551701	Eh
Final Single Point Energy	-1038.18520197
CPCM Dielectric	-0.05950587	Eh
Nuclear Repulsion	2131.87933769	Eh
Dispersion correction	-0.029684959	Eh

Report data

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