iprovalicarb_CONF444_water

Title:	iprovalicarb_CONF444_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398918
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_CONF444_water
O	1.998188	-1.777943	-1.613547
O	0.201093	2.851262	0.197879
O	0.127135	1.345361	-1.487008
N	1.039607	-1.194157	0.352897
N	1.862741	1.407025	-0.038634
C	2.590937	0.354303	-0.707915
C	4.000675	0.229087	-0.097434
C	1.833406	-0.973908	-0.698060
C	0.162729	-2.344500	0.515728
C	4.005646	-0.281230	1.339437
C	4.919807	-0.615798	-0.969063
C	-1.276832	-1.898978	0.338774
C	0.454885	-3.039035	1.835187
C	0.679833	1.836197	-0.517498
C	-2.182793	-1.822166	1.388510
C	-1.709326	-1.508255	-0.928681
C	-3.915918	-0.985278	-0.084300
C	-3.481843	-1.371643	1.178054
C	-3.002435	-1.060660	-1.136556
C	-1.110868	3.366538	-0.124049
C	-5.323317	-0.524492	-0.318082
C	-1.153314	4.775625	0.424846
C	-2.182962	2.477392	0.474872
H	2.714800	0.613066	-1.763729
H	4.399490	1.248911	-0.097723
H	0.400494	-3.037047	-0.291998
H	5.007882	-0.190167	1.758366
H	3.726504	-1.333982	1.393090
H	3.334136	0.276766	1.993645
H	4.636341	-1.667599	-0.966821
H	4.927139	-0.270462	-2.002716
H	5.940238	-0.555563	-0.593243
H	0.948236	-0.461286	1.042650
H	2.292741	1.896681	0.732695
H	-0.198907	-3.899386	1.975048
H	1.484597	-3.394945	1.847152
H	0.323478	-2.370446	2.687118
H	-1.891105	-2.112326	2.389734
H	-1.025176	-1.561390	-1.767820
H	-4.165912	-1.320642	2.017009
H	-3.308748	-0.764220	-2.132936
H	-1.220731	3.401822	-1.209946
H	-5.946594	-1.339139	-0.692822
H	-5.783987	-0.160172	0.599409
H	-5.364362	0.275035	-1.057861
H	-1.040900	4.788070	1.510055
H	-0.373776	5.399684	-0.012831
H	-2.114076	5.229670	0.183817
H	-2.137548	1.458229	0.090103
H	-3.166929	2.876239	0.226707
H	-2.101642	2.440513	1.562374

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	1.229529
O2	C14	1.330907
O2	C20	1.445818
O3	C14	1.219157
N4	H33	1.010548
N4	C9	1.455582
N4	C8	1.335342
N5	H34	1.009758
N5	C14	1.346392
N5	C6	1.444448
C6	C7	1.541339
C6	H24	1.094095
C6	C8	1.529083
C7	H25	1.095032
C7	C10	1.524810
C7	C11	1.522620
C9	C13	1.519443
C9	H26	1.090218
C9	C12	1.517280
C10	H29	1.090996
C10	H27	1.090078
C10	H28	1.090452
C11	H30	1.089332
C11	H32	1.089104
C11	H31	1.089839
C12	C15	1.388744
C12	C16	1.395048
C13	H36	1.089551
C13	H37	1.090901
C13	H35	1.089591
C15	H38	1.082462
C15	C18	1.390969
C16	C19	1.384082
C16	H39	1.083992
C17	C21	1.499250
C17	C19	1.395484
C17	C18	1.389689
C18	H40	1.083696
C19	H41	1.083733
C20	H42	1.092011
C20	C22	1.512816
C20	C23	1.516137
C21	H45	1.090046
C21	H44	1.089374
C21	H43	1.092041
C22	H46	1.091087
C22	H47	1.090271
C22	H48	1.089640
C23	H50	1.090347
C23	H51	1.091162
C23	H49	1.090322

Solvation input


CPCM Dielectric	-0.05217624Eh
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	-1038.15487215	Eh
Nuclear Repulsion	2094.20579483	Eh
Electronic Energy	-3132.36066698	Eh
One Electron Energy	-5574.52349287	Eh
Two Electron Energy	2442.16282588	Eh
Potential Energy	-2071.56224147	Eh
Kinetic Energy	1033.40736932	Eh
Virial Ratio	2.00459403
Dispersion correction	-0.028087493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50872	-0.63239	-0.12368
y	4.63021	-2.88083	1.74938
z	9.58024	-6.55316	3.02708
μ [Debye]			8.89224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15487215	Eh
Final Single Point Energy	-1038.18295964
CPCM Dielectric	-0.05217624	Eh
Nuclear Repulsion	2094.20579483	Eh
Dispersion correction	-0.028087493	Eh

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