iprovalicarb_CONF400_water

Title:	iprovalicarb_CONF400_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398930
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_CONF400_water
O	2.077262	-2.098545	-1.438838
O	0.292038	2.656678	0.344511
O	0.220783	1.399077	-1.533014
N	0.942331	-1.312869	0.358066
N	1.917555	1.207910	-0.043149
C	2.569188	0.130550	-0.744649
C	4.033312	-0.035005	-0.302037
C	1.825265	-1.202113	-0.635679
C	0.018738	-2.419975	0.548412
C	4.826671	1.241724	-0.552753
C	4.181580	-0.501904	1.142270
C	-1.386772	-1.918743	0.272292
C	0.216991	-3.040410	1.920799
C	0.758450	1.730911	-0.490863
C	-1.699514	-1.479377	-1.016033
C	-2.371638	-1.836798	1.245940
C	-3.947869	-0.898355	-0.338312
C	-2.953500	-0.980905	-1.315977
C	-3.634007	-1.332940	0.942505
C	-1.001257	3.245969	0.077622
C	-5.301410	-0.348929	-0.673548
C	-1.008476	4.582850	0.784706
C	-2.098613	2.320307	0.565674
H	2.581962	0.366743	-1.812131
H	4.443385	-0.813357	-0.950411
H	0.263510	-3.170402	-0.204252
H	5.887833	1.065456	-0.375156
H	4.518486	2.053468	0.108305
H	4.715398	1.587407	-1.581800
H	3.762918	0.210344	1.857213
H	3.708568	-1.468489	1.317829
H	5.238020	-0.613742	1.387911
H	0.799232	-0.512228	0.956909
H	2.284243	1.519421	0.844851
H	0.063230	-2.315059	2.721329
H	-0.470458	-3.870945	2.078331
H	1.231765	-3.426774	2.010509
H	-0.950509	-1.535147	-1.798128
H	-2.173456	-2.164813	2.258376
H	-3.167051	-0.647962	-2.325301
H	-4.383643	-1.280513	1.723388
H	-1.102951	3.408671	-0.997230
H	-5.970309	-0.377392	0.185608
H	-5.235722	0.687852	-1.009071
H	-5.770995	-0.913752	-1.480353
H	-0.200062	5.225503	0.434617
H	-1.948811	5.095153	0.582529
H	-0.917362	4.467440	1.866040
H	-3.072251	2.768664	0.364099
H	-2.023891	2.150841	1.641043
H	-2.074219	1.354114	0.061139

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	1.229698
O2	C14	1.331328
O2	C20	1.446066
O3	C14	1.218720
N4	C9	1.454283
N4	C8	1.333930
N4	H33	1.010008
N5	H34	1.009972
N5	C6	1.441330
N5	C14	1.348148
C6	C7	1.538497
C6	H24	1.093375
C6	C8	1.530126
C7	C10	1.523914
C7	C11	1.525123
C7	H25	1.092877
C9	H26	1.090668
C9	C13	1.519108
C9	C12	1.517542
C10	H27	1.090264
C10	H29	1.091245
C10	H28	1.091285
C11	H32	1.090373
C11	H31	1.090343
C11	H30	1.092574
C12	C16	1.387323
C12	C15	1.396650
C13	H37	1.089537
C13	H35	1.091158
C13	H36	1.089583
C15	C18	1.382361
C15	H38	1.084339
C16	H39	1.082542
C16	C19	1.392667
C17	C18	1.396930
C17	C19	1.388476
C17	C21	1.498775
C18	H40	1.084062
C19	H41	1.083735
C20	H42	1.091843
C20	C22	1.512373
C20	C23	1.516323
C21	H43	1.089213
C21	H44	1.091698
C21	H45	1.091086
C22	H46	1.090458
C22	H47	1.089752
C22	H48	1.091286
C23	H50	1.091201
C23	H51	1.090266
C23	H49	1.090700

Solvation input


CPCM Dielectric	-0.05027233Eh
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	-1038.15592396	Eh
Nuclear Repulsion	2094.64984473	Eh
Electronic Energy	-3132.80576869	Eh
One Electron Energy	-5574.86948978	Eh
Two Electron Energy	2442.06372109	Eh
Potential Energy	-2071.55541096	Eh
Kinetic Energy	1033.39948700	Eh
Virial Ratio	2.00460271
Dispersion correction	-0.028218014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27074	-0.66694	-0.39620
y	7.85385	-6.20780	1.64605
z	10.08158	-7.16954	2.91204
μ [Debye]			8.56191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15592396	Eh
Final Single Point Energy	-1038.18414198
CPCM Dielectric	-0.05027233	Eh
Nuclear Repulsion	2094.64984473	Eh
Dispersion correction	-0.028218014	Eh

Report data

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