iprovalicarb_CONF439_water

Title:	iprovalicarb_CONF439_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398920
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_CONF439_water
O	1.997571	-1.628041	-1.713181
O	0.194632	2.811929	0.423587
O	0.153969	1.463968	-1.391747
N	1.054231	-1.164259	0.292274
N	1.901382	1.455062	0.043908
C	2.623060	0.431264	-0.674621
C	4.025966	0.254019	-0.059400
C	1.846393	-0.883971	-0.746113
C	0.159686	-2.310477	0.380666
C	4.011652	-0.306489	1.359268
C	4.932951	-0.581001	-0.953426
C	-1.269553	-1.852604	0.154035
C	0.388498	-3.042543	1.692374
C	0.700498	1.884286	-0.386029
C	-1.660662	-1.470766	-1.130277
C	-2.206558	-1.758255	1.174457
C	-3.888506	-0.924952	-0.358672
C	-2.943155	-1.016439	-1.381837
C	-3.496160	-1.301784	0.919506
C	-1.169819	3.242098	0.213435
C	-5.279346	-0.442454	-0.641702
C	-1.305846	4.569767	0.924845
C	-2.129060	2.196087	0.745941
H	2.761803	0.745553	-1.713026
H	4.445594	1.264964	-0.021818
H	0.428520	-2.982897	-0.434464
H	3.716820	-1.356829	1.375266
H	3.344174	0.237949	2.029883
H	5.012478	-0.245192	1.787716
H	4.623339	-1.626063	-0.991287
H	4.959812	-0.197482	-1.974528
H	5.952695	-0.559867	-0.566499
H	0.973583	-0.479619	1.030680
H	2.308313	1.865965	0.871580
H	0.232098	-2.394616	2.556096
H	-0.283477	-3.895485	1.782965
H	1.411093	-3.415897	1.737157
H	-0.952042	-1.537149	-1.947908
H	-1.948446	-2.040633	2.187142
H	-3.216763	-0.729003	-2.390544
H	-4.205174	-1.237322	1.736595
H	-1.334729	3.389982	-0.856040
H	-5.270697	0.477490	-1.227423
H	-5.844765	-1.179266	-1.215513
H	-5.830988	-0.248866	0.277315
H	-0.602183	5.306824	0.537243
H	-2.311468	4.960140	0.771752
H	-1.147179	4.467921	1.999482
H	-3.155921	2.527793	0.588897
H	-1.986822	2.039642	1.816455
H	-2.014070	1.239068	0.238130

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	1.229518
O2	C14	1.331127
O2	C20	1.446007
O3	C14	1.219356
N4	H33	1.010188
N4	C9	1.456654
N4	C8	1.335788
N5	H34	1.009691
N5	C14	1.345809
N5	C6	1.444045
C6	C7	1.542095
C6	H24	1.093761
C6	C8	1.529106
C7	H25	1.095221
C7	C10	1.525448
C7	C11	1.522880
C9	C13	1.519491
C9	H26	1.090347
C9	C12	1.517805
C10	H28	1.091634
C10	H29	1.090403
C10	H27	1.091053
C11	H30	1.090618
C11	H32	1.090888
C11	H31	1.091081
C12	C16	1.388575
C12	C15	1.395788
C13	H37	1.089541
C13	H35	1.091002
C13	H36	1.089618
C15	C18	1.383649
C15	H38	1.084006
C16	H39	1.082539
C16	C19	1.391560
C17	C21	1.499115
C17	C18	1.396039
C17	C19	1.389128
C18	H40	1.083961
C19	H41	1.083739
C20	H42	1.092173
C20	C22	1.512386
C20	C23	1.515864
C21	H43	1.090615
C21	H45	1.089210
C21	H44	1.091719
C22	H48	1.091051
C22	H47	1.089543
C22	H46	1.090243
C23	H49	1.090475
C23	H50	1.091195
C23	H51	1.089486

Solvation input


CPCM Dielectric	-0.05277003Eh
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	-1038.15489724	Eh
Nuclear Repulsion	2104.50497188	Eh
Electronic Energy	-3142.65986912	Eh
One Electron Energy	-5595.11031873	Eh
Two Electron Energy	2452.45044961	Eh
Potential Energy	-2071.55147210	Eh
Kinetic Energy	1033.39657486	Eh
Virial Ratio	2.00460455
Dispersion correction	-0.028711618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19393	-0.34861	-0.15468
y	3.25729	-1.81470	1.44259
z	10.42459	-7.21378	3.21080
μ [Debye]			8.95573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15489724	Eh
Final Single Point Energy	-1038.18360885
CPCM Dielectric	-0.05277003	Eh
Nuclear Repulsion	2104.50497188	Eh
Dispersion correction	-0.028711618	Eh

Report data

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