iprovalicarb_CONF486_water

Title:	iprovalicarb_CONF486_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398914
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_CONF486_water
O	2.281958	-1.677566	-1.634788
O	0.225236	2.855054	0.138933
O	0.470546	1.575396	-1.710022
N	0.959542	-1.087128	0.101599
N	1.950926	1.479163	-0.001537
C	2.739967	0.425736	-0.594176
C	4.028536	0.217961	0.227020
C	1.960239	-0.879006	-0.757218
C	0.112058	-2.270554	0.113402
C	3.779355	-0.380009	1.608244
C	5.061435	-0.605068	-0.532246
C	-1.337051	-1.841672	0.169045
C	0.511760	-3.213240	1.241022
C	0.844165	1.945074	-0.610510
C	-2.121014	-1.883720	-0.980538
C	-1.911890	-1.353714	1.338290
C	-4.021406	-0.973211	0.208956
C	-3.440761	-1.459438	-0.960909
C	-3.232585	-0.925717	1.355441
C	-1.066377	3.346818	-0.285847
C	-5.453115	-0.528439	0.226639
C	-1.275040	4.651525	0.450208
C	-2.141018	2.324600	0.030068
H	3.039014	0.723220	-1.603082
H	4.444961	1.221747	0.359365
H	0.272369	-2.782562	-0.835320
H	3.041683	0.176454	2.189088
H	4.705351	-0.377914	2.183723
H	3.440847	-1.415843	1.543691
H	5.216810	-0.227314	-1.543661
H	6.019437	-0.561132	-0.013767
H	4.779439	-1.655789	-0.602419
H	0.797359	-0.405176	0.829055
H	2.186552	1.818258	0.919622
H	1.543438	-3.541168	1.110599
H	0.433180	-2.734370	2.217697
H	-0.125504	-4.097493	1.245349
H	-1.693659	-2.255763	-1.904546
H	-1.330840	-1.297830	2.251513
H	-4.028104	-1.506592	-1.870676
H	-3.655429	-0.545505	2.277888
H	-1.038244	3.540508	-1.360354
H	-5.691021	0.019960	1.137164
H	-5.680958	0.115498	-0.623404
H	-6.132493	-1.381175	0.170332
H	-0.496481	5.375983	0.209966
H	-2.231358	5.084753	0.158912
H	-1.290642	4.503340	1.531148
H	-3.115621	2.716904	-0.261830
H	-2.173784	2.109340	1.099180
H	-1.990389	1.388213	-0.507689

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	1.229362
O2	C14	1.331466
O2	C20	1.445868
O3	C14	1.218679
N4	C9	1.455632
N4	H33	1.010225
N4	C8	1.335019
N5	C6	1.443439
N5	C14	1.346418
N5	H34	1.009475
C6	H24	1.093534
C6	C7	1.542058
C6	C8	1.528696
C7	C10	1.525595
C7	H25	1.094765
C7	C11	1.523398
C9	C13	1.523137
C9	H26	1.089920
C9	C12	1.512267
C10	H27	1.091417
C10	H28	1.090252
C10	H29	1.091653
C11	H32	1.090165
C11	H31	1.090192
C11	H30	1.090779
C12	C15	1.392087
C12	C16	1.391286
C13	H36	1.090589
C13	H35	1.090370
C13	H37	1.089967
C15	H38	1.083900
C15	C18	1.386410
C16	H39	1.083844
C16	C19	1.388420
C17	C21	1.499308
C17	C19	1.392452
C17	C18	1.393610
C18	H40	1.083915
C19	H41	1.083636
C20	H42	1.092187
C20	C23	1.516438
C20	C22	1.512474
C21	H43	1.089218
C21	H44	1.090477
C21	H45	1.091734
C22	H47	1.089534
C22	H48	1.091162
C22	H46	1.090280
C23	H51	1.090272
C23	H49	1.090393
C23	H50	1.091060

Solvation input


CPCM Dielectric	-0.05425428Eh
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	-1038.15558103	Eh
Nuclear Repulsion	2086.96422422	Eh
Electronic Energy	-3125.11980525	Eh
One Electron Energy	-5559.56752494	Eh
Two Electron Energy	2434.44771969	Eh
Potential Energy	-2071.55721102	Eh
Kinetic Energy	1033.40162999	Eh
Virial Ratio	2.00460029
Dispersion correction	-0.028066671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97750	0.21916	-0.75835
y	2.75921	-1.34862	1.41059
z	10.65131	-7.40402	3.24730
μ [Debye]			9.20320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15558103	Eh
Final Single Point Energy	-1038.1836477
CPCM Dielectric	-0.05425428	Eh
Nuclear Repulsion	2086.96422422	Eh
Dispersion correction	-0.028066671	Eh

Report data

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