iprovalicarb_CONF106_water

Title:	iprovalicarb_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398971
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_CONF106_water
O	1.408405	-0.657807	-1.952261
O	0.162611	1.848426	-0.061337
O	0.349944	2.201443	2.162138
N	1.111139	-1.302343	0.191870
N	2.015287	1.226487	0.970041
C	2.503448	0.646248	-0.263173
C	3.980675	0.234026	-0.111738
C	1.612577	-0.498226	-0.751642
C	0.120204	-2.333870	-0.060234
C	4.222304	-0.911370	0.866034
C	4.598655	-0.084965	-1.467143
C	-1.282691	-1.766403	-0.031016
C	0.283697	-3.452358	0.959658
C	0.797778	1.791968	1.105194
C	-2.184403	-2.049518	-1.047807
C	-1.711117	-0.971540	1.031064
C	-3.915169	-0.760442	0.049549
C	-3.482525	-1.553949	-1.007812
C	-3.004793	-0.478043	1.068622
C	-1.134219	2.480340	-0.143685
C	-5.316157	-0.228707	0.105569
C	-1.778534	1.940032	-1.401939
C	-0.981872	3.987271	-0.180163
H	2.469466	1.401835	-1.051615
H	4.483679	1.125019	0.278052
H	0.309149	-2.742879	-1.053594
H	5.293427	-1.029697	1.031776
H	3.847473	-1.859056	0.478300
H	3.767099	-0.746537	1.844535
H	4.451108	0.727450	-2.179751
H	5.672711	-0.237540	-1.359200
H	4.185477	-0.995847	-1.902486
H	1.296416	-1.080288	1.159459
H	2.550710	1.112038	1.818143
H	-0.447149	-4.238483	0.774960
H	1.278556	-3.894388	0.898448
H	0.131912	-3.087359	1.977288
H	-1.870492	-2.660253	-1.886582
H	-1.030535	-0.725008	1.838657
H	-4.164123	-1.782000	-1.818862
H	-3.312499	0.143107	1.901987
H	-1.727230	2.183232	0.724036
H	-5.338343	0.801041	0.462760
H	-5.795107	-0.256448	-0.872445
H	-5.934257	-0.815960	0.787914
H	-1.228388	2.245208	-2.293805
H	-1.839626	0.851527	-1.389642
H	-2.793204	2.328330	-1.486152
H	-0.387695	4.300606	-1.040001
H	-0.517358	4.378654	0.724205
H	-1.965919	4.448411	-0.269176

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	1.228266
O2	C14	1.329443
O2	C20	1.444944
O3	C14	1.218752
N4	C9	1.452431
N4	C8	1.337258
N4	H33	1.009883
N5	H34	1.009482
N5	C14	1.349208
N5	C6	1.447686
C6	C8	1.530384
C6	H24	1.092569
C6	C7	1.541123
C7	C11	1.523410
C7	H25	1.094905
C7	C10	1.525239
C9	H26	1.090758
C9	C13	1.522473
C9	C12	1.513601
C10	H28	1.090387
C10	H29	1.091717
C10	H27	1.090310
C11	H30	1.090687
C11	H31	1.090196
C11	H32	1.090846
C12	C15	1.388201
C12	C16	1.394048
C13	H36	1.090358
C13	H37	1.091711
C13	H35	1.089147
C15	H38	1.084011
C15	C18	1.390075
C16	H39	1.084517
C16	C19	1.385116
C17	C21	1.499549
C17	C19	1.395365
C17	C18	1.390988
C18	H40	1.083691
C19	H41	1.083978
C20	C23	1.515052
C20	H42	1.092188
C20	C22	1.513366
C21	H43	1.090164
C21	H45	1.092020
C21	H44	1.089346
C22	H46	1.091429
C22	H48	1.089689
C22	H47	1.090287
C23	H50	1.089420
C23	H49	1.091122
C23	H51	1.090377

Solvation input


CPCM Dielectric	-0.05112499Eh
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	-1038.15511033	Eh
Nuclear Repulsion	2140.19889035	Eh
Electronic Energy	-3178.35400068	Eh
One Electron Energy	-5666.00606839	Eh
Two Electron Energy	2487.65206771	Eh
Potential Energy	-2071.55512559	Eh
Kinetic Energy	1033.40001526	Eh
Virial Ratio	2.00460141
Dispersion correction	-0.030520526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69172	-1.30197	0.38975
y	-0.45509	-0.17705	-0.63213
z	-1.88757	2.92152	1.03394
μ [Debye]			3.23571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15511033	Eh
Final Single Point Energy	-1038.18563085
CPCM Dielectric	-0.05112499	Eh
Nuclear Repulsion	2140.19889035	Eh
Dispersion correction	-0.030520526	Eh

Report data

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