iprovalicarb_CONF283_water

Title:	iprovalicarb_CONF283_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398945
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_CONF283_water
O	-0.135118	-0.265418	-1.657216
O	2.178968	3.696340	-1.062694
O	2.721885	2.736923	0.912633
N	0.822412	-1.758745	-0.261607
N	1.308816	1.736022	-0.558411
C	0.995486	0.597730	0.271724
C	-0.059786	0.926161	1.357545
C	0.511484	-0.516473	-0.643288
C	0.199877	-2.942260	-0.845262
C	-1.435581	1.248768	0.787192
C	-0.156708	-0.168899	2.411695
C	-1.194650	-3.122089	-0.282858
C	1.097673	-4.147875	-0.625174
C	2.113453	2.728342	-0.144911
C	-2.314144	-2.809331	-1.048037
C	-1.391457	-3.544765	1.028538
C	-3.792629	-3.332103	0.796465
C	-3.592174	-2.913377	-0.517144
C	-2.669859	-3.648583	1.557357
C	2.939666	4.887894	-0.772571
C	-5.175660	-3.436329	1.366855
C	2.116015	5.837726	0.074080
C	3.309587	5.485970	-2.112741
H	1.908538	0.275322	0.778049
H	0.320384	1.824088	1.853279
H	0.118356	-2.772089	-1.919313
H	-2.076420	1.648340	1.573984
H	-1.931496	0.359962	0.391816
H	-1.396349	1.996146	-0.006445
H	0.825660	-0.447470	2.798414
H	-0.754834	0.176667	3.255633
H	-0.636115	-1.070126	2.026577
H	1.298816	-1.882601	0.621056
H	0.771194	1.862537	-1.403433
H	0.635072	-5.039992	-1.044616
H	2.060508	-4.004849	-1.115353
H	1.283160	-4.332842	0.433839
H	-2.187971	-2.481658	-2.073181
H	-0.542954	-3.791407	1.656009
H	-4.446822	-2.661355	-1.134404
H	-2.795569	-3.980579	2.581181
H	3.851733	4.609456	-0.240196
H	-5.794372	-4.123944	0.788312
H	-5.157267	-3.792517	2.396028
H	-5.682304	-2.470039	1.358758
H	2.688700	6.744660	0.269316
H	1.198285	6.125801	-0.441223
H	1.850118	5.403909	1.037923
H	3.905030	6.385161	-1.957418
H	2.423797	5.766630	-2.684829
H	3.904201	4.794236	-2.709990

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	1.228484
O2	C14	1.335529
O2	C20	1.443133
O3	C14	1.220108
N4	H33	1.010641
N4	C8	1.336262
N4	C9	1.459079
N5	C14	1.342804
N5	H34	1.009508
N5	C6	1.443263
C6	H24	1.092692
C6	C8	1.520840
C6	C7	1.549346
C7	H25	1.093871
C7	C11	1.523083
C7	C10	1.523873
C9	H26	1.090500
C9	C12	1.514379
C9	C13	1.519205
C10	H29	1.090859
C10	H28	1.091893
C10	H27	1.090584
C11	H31	1.090597
C11	H32	1.091035
C11	H30	1.091879
C12	C16	1.391814
C12	C15	1.391612
C13	H36	1.089855
C13	H35	1.088946
C13	H37	1.090929
C15	C18	1.387816
C15	H38	1.083609
C16	C19	1.387350
C16	H39	1.083748
C17	C18	1.393227
C17	C21	1.499661
C17	C19	1.392741
C18	H40	1.083950
C19	H41	1.083624
C20	C23	1.513470
C20	H42	1.092162
C20	C22	1.515718
C21	H44	1.089222
C21	H43	1.091023
C21	H45	1.091087
C22	H47	1.091216
C22	H46	1.090236
C22	H48	1.089904
C23	H49	1.089597
C23	H51	1.090306
C23	H50	1.091182

Solvation input


CPCM Dielectric	-0.04393941Eh
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	-1038.15628616	Eh
Nuclear Repulsion	2001.46904577	Eh
Electronic Energy	-3039.62533193	Eh
One Electron Energy	-5388.69266569	Eh
Two Electron Energy	2349.06733376	Eh
Potential Energy	-2071.56116100	Eh
Kinetic Energy	1033.40487485	Eh
Virial Ratio	2.00459782
Dispersion correction	-0.025936023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.97592	3.80504	-0.17088
y	5.14303	-6.17523	-1.03221
z	6.72794	-5.92334	0.80460
μ [Debye]			3.35481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15628616	Eh
Final Single Point Energy	-1038.18222218
CPCM Dielectric	-0.04393941	Eh
Nuclear Repulsion	2001.46904577	Eh
Dispersion correction	-0.025936023	Eh

Report data

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