iprovalicarb_CONF228_water

Title:	iprovalicarb_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398950
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_CONF228_water
O	-0.536634	-0.089664	-1.344226
O	1.981618	3.696339	-0.982275
O	3.191905	2.308526	0.323757
N	0.616424	-1.709119	-0.278553
N	1.041026	1.840664	-0.249995
C	0.950645	0.573689	0.428819
C	0.194987	0.645472	1.775716
C	0.276418	-0.434397	-0.491801
C	-0.099286	-2.824294	-0.878610
C	0.886528	1.612748	2.728069
C	-1.278409	1.003531	1.619485
C	-1.473689	-2.982942	-0.266627
C	0.734665	-4.087796	-0.734068
C	2.156081	2.590593	-0.255592
C	-1.625432	-3.145364	1.109648
C	-2.612928	-2.976322	-1.058530
C	-4.029937	-3.315720	0.874794
C	-2.881577	-3.308088	1.668754
C	-3.873730	-3.142810	-0.495802
C	3.099802	4.594185	-1.157799
C	-5.381741	-3.526303	1.489069
C	2.507320	5.938267	-1.520656
C	4.034864	4.071261	-2.230518
H	1.965846	0.232293	0.638399
H	0.257801	-0.356868	2.212594
H	-0.217193	-2.612695	-1.943074
H	1.940960	1.368397	2.863171
H	0.411775	1.575084	3.709326
H	0.818212	2.643626	2.375686
H	-1.412283	1.954533	1.099623
H	-1.842733	0.241197	1.081501
H	-1.740798	1.106735	2.602047
H	1.243440	-1.915282	0.486482
H	0.236151	2.161433	-0.768315
H	1.701896	-3.974395	-1.224310
H	0.908877	-4.334849	0.314614
H	0.220525	-4.929557	-1.195338
H	-0.755167	-3.145461	1.756596
H	-2.520210	-2.840779	-2.129858
H	-2.973695	-3.434556	2.741259
H	-4.747420	-3.132037	-1.136658
H	3.634653	4.684111	-0.209873
H	-5.525006	-4.570513	1.774378
H	-5.508340	-2.930228	2.393181
H	-6.182235	-3.264285	0.798431
H	1.826474	6.297908	-0.748850
H	3.308075	6.670458	-1.621539
H	1.969647	5.898222	-2.469242
H	4.472080	3.109461	-1.964467
H	4.855073	4.775513	-2.373008
H	3.516492	3.964333	-3.184809

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	1.227405
O2	C14	1.334608
O2	C20	1.444739
O3	C14	1.219893
N4	C8	1.336411
N4	H33	1.010411
N4	C9	1.454622
N5	C14	1.343790
N5	C6	1.440202
N5	H34	1.009640
C6	C8	1.522616
C6	H24	1.091379
C6	C7	1.546061
C7	C11	1.524306
C7	H25	1.095214
C7	C10	1.523426
C9	H26	1.091678
C9	C12	1.512837
C9	C13	1.520791
C10	H28	1.090722
C10	H27	1.090773
C10	H29	1.091582
C11	H30	1.092055
C11	H32	1.090817
C11	H31	1.090432
C12	C16	1.387451
C12	C15	1.394109
C13	H36	1.091384
C13	H35	1.090290
C13	H37	1.088885
C15	H38	1.084391
C15	C18	1.384550
C16	H39	1.083841
C16	C19	1.390684
C17	C19	1.390263
C17	C21	1.499684
C17	C18	1.396124
C18	H40	1.083857
C19	H41	1.083580
C20	C22	1.513029
C20	H42	1.092115
C20	C23	1.516086
C21	H43	1.091925
C21	H45	1.089231
C21	H44	1.090299
C22	H46	1.090219
C22	H48	1.091106
C22	H47	1.089720
C23	H50	1.090421
C23	H49	1.089495
C23	H51	1.091244

Solvation input


CPCM Dielectric	-0.04772295Eh
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	-1038.15803666	Eh
Nuclear Repulsion	1989.34208803	Eh
Electronic Energy	-3027.50012469	Eh
One Electron Energy	-5364.62296178	Eh
Two Electron Energy	2337.12283709	Eh
Potential Energy	-2071.56358772	Eh
Kinetic Energy	1033.40555107	Eh
Virial Ratio	2.00459886
Dispersion correction	-0.025070153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26243	-0.36445	-0.10202
y	5.24449	-6.33002	-1.08553
z	5.66599	-4.72837	0.93762
μ [Debye]			3.65517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15803666	Eh
Final Single Point Energy	-1038.18310681
CPCM Dielectric	-0.04772295	Eh
Nuclear Repulsion	1989.34208803	Eh
Dispersion correction	-0.025070153	Eh

Report data

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