iprovalicarb_CONF214_water

Title:	iprovalicarb_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398954
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_CONF214_water
O	-0.788974	0.116542	-1.224031
O	1.705485	3.793899	-0.912558
O	3.268237	2.281771	-0.300635
N	0.500764	-1.685728	-0.811265
N	1.042927	1.815305	-0.205580
C	1.160750	0.426466	0.156240
C	0.891862	0.152407	1.653696
C	0.199478	-0.387915	-0.700667
C	-0.430249	-2.657487	-1.361522
C	1.885908	0.907373	2.526136
C	-0.542026	0.463914	2.065417
C	-1.602159	-2.887619	-0.432161
C	0.313736	-3.950826	-1.655927
C	2.102096	2.603343	-0.456086
C	-2.907899	-2.801878	-0.899701
C	-1.399539	-3.216275	0.905037
C	-3.786729	-3.386343	1.278702
C	-3.983733	-3.050834	-0.058753
C	-2.475797	-3.462064	1.745023
C	2.703474	4.790846	-1.219472
C	-4.951764	-3.640429	2.188654
C	3.106822	5.532572	0.039041
C	2.083119	5.703850	-2.255080
H	2.180670	0.101881	-0.060416
H	1.064350	-0.918435	1.803053
H	-0.811055	-2.260735	-2.304738
H	1.752263	0.629967	3.572529
H	1.747108	1.987677	2.456593
H	2.917717	0.680382	2.254854
H	-1.273643	-0.162044	1.552608
H	-0.668981	0.288936	3.134434
H	-0.800218	1.507879	1.876475
H	1.292542	-2.039654	-0.292737
H	0.118956	2.169496	-0.404522
H	1.122492	-3.783705	-2.367741
H	0.738945	-4.380894	-0.747303
H	-0.366958	-4.683648	-2.086386
H	-3.088743	-2.541468	-1.936272
H	-0.392837	-3.286786	1.301814
H	-4.992310	-2.978613	-0.449133
H	-2.292622	-3.722384	2.780965
H	3.575304	4.298852	-1.655439
H	-5.697786	-4.278995	1.714873
H	-4.638574	-4.121661	3.114498
H	-5.454187	-2.709264	2.457890
H	2.249861	6.034443	0.491368
H	3.551353	4.869751	0.781488
H	3.847612	6.293491	-0.207849
H	2.803655	6.468795	-2.543083
H	1.196952	6.208762	-1.867135
H	1.804678	5.155810	-3.155573

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	1.226957
O2	C14	1.335324
O2	C20	1.443635
O3	C14	1.219614
N4	H33	1.010469
N4	C8	1.336908
N4	C9	1.453920
N5	C6	1.440024
N5	C14	1.343725
N5	H34	1.009332
C6	C7	1.545892
C6	H24	1.092031
C6	C8	1.523663
C7	H25	1.094880
C7	C10	1.522909
C7	C11	1.524003
C9	C12	1.513290
C9	H26	1.091825
C9	C13	1.520827
C10	H27	1.090758
C10	H29	1.090756
C10	H28	1.091402
C11	H32	1.091891
C11	H31	1.090657
C11	H30	1.090899
C12	C15	1.389569
C12	C16	1.391822
C13	H37	1.088884
C13	H35	1.090273
C13	H36	1.091494
C15	H38	1.083973
C15	C18	1.388017
C16	H39	1.084367
C16	C19	1.387199
C17	C18	1.392897
C17	C19	1.393460
C17	C21	1.499960
C18	H40	1.083900
C19	H41	1.083741
C20	H42	1.091885
C20	C23	1.513572
C20	C22	1.515487
C21	H44	1.089431
C21	H43	1.090314
C21	H45	1.091781
C22	H48	1.090285
C22	H47	1.090031
C22	H46	1.091264
C23	H50	1.091205
C23	H51	1.090305
C23	H49	1.089614

Solvation input


CPCM Dielectric	-0.04767251Eh
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	-1038.15817043	Eh
Nuclear Repulsion	1991.60059445	Eh
Electronic Energy	-3029.75876488	Eh
One Electron Energy	-5369.08139319	Eh
Two Electron Energy	2339.32262831	Eh
Potential Energy	-2071.56473744	Eh
Kinetic Energy	1033.40656701	Eh
Virial Ratio	2.00459800
Dispersion correction	-0.025308416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59673	-1.58071	0.01602
y	4.67732	-5.96186	-1.28454
z	8.74224	-7.96906	0.77317
μ [Debye]			3.81108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15817043	Eh
Final Single Point Energy	-1038.18347885
CPCM Dielectric	-0.04767251	Eh
Nuclear Repulsion	1991.60059445	Eh
Dispersion correction	-0.025308416	Eh

Report data

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