iprovalicarb_CONF169_water

Title:	iprovalicarb_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398965
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_CONF169_water
O	1.830428	-0.575818	-2.016403
O	0.411958	2.160265	-0.192373
O	0.478161	2.595300	2.021636
N	0.910596	-1.046950	-0.001368
N	2.019321	1.258850	1.036658
C	2.624825	0.672533	-0.139564
C	4.005390	0.089199	0.233312
C	1.734069	-0.373552	-0.807280
C	0.026880	-2.125467	-0.413517
C	3.931010	-1.135145	1.140412
C	4.848913	-0.206852	-1.000620
C	-1.416689	-1.744377	-0.172930
C	0.405821	-3.416450	0.302064
C	0.927777	2.051590	1.027654
C	-2.315129	-1.663790	-1.227985
C	-1.879326	-1.457529	1.111158
C	-4.106226	-1.016460	0.266887
C	-3.641489	-1.306701	-1.011110
C	-3.199389	-1.098139	1.324841
C	-0.781430	2.954750	-0.385404
C	-5.535272	-0.633814	0.512238
C	-2.010471	2.164383	0.014935
C	-0.795325	3.332954	-1.850052
H	2.797226	1.448088	-0.890769
H	4.507935	0.891031	0.784944
H	0.169142	-2.265753	-1.484445
H	4.929883	-1.391206	1.495449
H	3.541944	-2.007466	0.611157
H	3.309732	-0.976302	2.023949
H	4.470357	-1.061103	-1.563363
H	4.894386	0.649838	-1.674522
H	5.870017	-0.444232	-0.700501
H	0.922618	-0.821200	0.983317
H	2.498954	1.176355	1.921193
H	0.324271	-3.310955	1.385202
H	-0.250692	-4.229879	-0.006192
H	1.431703	-3.701412	0.066243
H	-1.979288	-1.880392	-2.235585
H	-1.204327	-1.509694	1.958556
H	-4.320620	-1.248348	-1.853619
H	-3.532445	-0.873041	2.331507
H	-0.702252	3.859335	0.220950
H	-6.069037	-1.418754	1.051506
H	-5.607695	0.271551	1.116136
H	-6.068192	-0.456053	-0.421058
H	-1.996662	1.881326	1.066758
H	-2.901091	2.771972	-0.148098
H	-2.107511	1.260713	-0.589361
H	-0.871102	2.451695	-2.489297
H	0.098677	3.890489	-2.130585
H	-1.658503	3.966210	-2.053133

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	1.229705
O2	C14	1.329039
O2	C20	1.446597
O3	C14	1.218924
N4	H33	1.010303
N4	C8	1.334566
N4	C9	1.453967
N5	H34	1.009582
N5	C14	1.349069
N5	C6	1.447032
C6	C7	1.544433
C6	H24	1.093397
C6	C8	1.527608
C7	H25	1.095346
C7	C11	1.523734
C7	C10	1.525576
C9	C12	1.512284
C9	H26	1.089406
C9	C13	1.523906
C10	H28	1.091983
C10	H29	1.091721
C10	H27	1.090580
C11	H32	1.090447
C11	H31	1.090931
C11	H30	1.090747
C12	C15	1.388103
C12	C16	1.394703
C13	H37	1.090527
C13	H35	1.091315
C13	H36	1.089815
C15	H38	1.083957
C15	C18	1.390604
C16	C19	1.384698
C16	H39	1.084633
C17	C19	1.395812
C17	C18	1.390502
C17	C21	1.499596
C18	H40	1.083718
C19	H41	1.083961
C20	C23	1.512754
C20	C22	1.515088
C20	H42	1.091883
C21	H44	1.090699
C21	H45	1.089332
C21	H43	1.091717
C22	H47	1.090389
C22	H46	1.089332
C22	H48	1.091426
C23	H50	1.090314
C23	H49	1.091327
C23	H51	1.089647

Solvation input


CPCM Dielectric	-0.05026491Eh
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	-1038.15424448	Eh
Nuclear Repulsion	2109.39970802	Eh
Electronic Energy	-3147.55395250	Eh
One Electron Energy	-5604.17035407	Eh
Two Electron Energy	2456.61640157	Eh
Potential Energy	-2071.54138456	Eh
Kinetic Energy	1033.38714007	Eh
Virial Ratio	2.00461309
Dispersion correction	-0.028940809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61546	-0.68947	-0.07401
y	-3.45897	2.75649	-0.70248
z	-0.92840	2.02826	1.09986
μ [Debye]			3.32253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15424448	Eh
Final Single Point Energy	-1038.18318529
CPCM Dielectric	-0.05026491	Eh
Nuclear Repulsion	2109.39970802	Eh
Dispersion correction	-0.028940809	Eh

Report data

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