iprovalicarb_CONF365_water

Title:	iprovalicarb_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398937
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_CONF365_water
O	1.968352	-2.143713	-1.371259
O	0.445422	2.805806	0.277099
O	0.280055	1.555035	-1.597588
N	0.853231	-1.229066	0.374800
N	1.946501	1.224975	-0.097628
C	2.523186	0.105027	-0.798698
C	4.002322	-0.100395	-0.424654
C	1.740367	-1.197172	-0.620191
C	-0.033870	-2.341256	0.672692
C	4.824691	1.138184	-0.759303
C	4.210955	-0.523741	1.025141
C	-1.465709	-1.972791	0.350799
C	0.130662	-2.769314	2.125094
C	0.838735	1.844097	-0.553858
C	-2.194610	-2.695481	-0.584977
C	-2.090819	-0.903596	0.989757
C	-4.138583	-1.293152	-0.242944
C	-3.511890	-2.361921	-0.876064
C	-3.403435	-0.570891	0.696599
C	-0.730120	3.579261	-0.059168
C	-5.547321	-0.904885	-0.578750
C	-0.624218	4.864389	0.731769
C	-1.988590	2.803583	0.272718
H	2.493784	0.315327	-1.871110
H	4.351578	-0.914162	-1.065045
H	0.261480	-3.170402	0.030519
H	4.672865	1.453057	-1.793113
H	5.887217	0.930427	-0.629083
H	4.578295	1.981688	-0.112339
H	3.868968	0.232398	1.735556
H	3.703980	-1.459856	1.262676
H	5.273574	-0.678543	1.215256
H	0.752254	-0.403258	0.947984
H	2.347671	1.521930	0.780413
H	-0.534928	-3.601341	2.352820
H	1.153823	-3.091805	2.319152
H	-0.104915	-1.953849	2.810782
H	-1.731638	-3.532013	-1.095319
H	-1.552989	-0.316242	1.726166
H	-4.057607	-2.943976	-1.609419
H	-3.865428	0.266357	1.207270
H	-0.705418	3.811313	-1.126293
H	-5.566254	-0.108440	-1.325929
H	-6.109541	-1.744210	-0.986511
H	-6.080642	-0.534246	0.296510
H	0.291417	5.407658	0.496467
H	-1.465466	5.511148	0.484492
H	-0.651394	4.677472	1.806505
H	-2.076807	1.890146	-0.313211
H	-2.861816	3.418607	0.053330
H	-2.021117	2.543150	1.332020

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	1.229642
O2	C14	1.330439
O2	C20	1.446792
O3	C14	1.218627
N4	C9	1.453497
N4	H33	1.010295
N4	C8	1.333430
N5	C6	1.441648
N5	H34	1.009988
N5	C14	1.348556
C6	H24	1.093233
C6	C7	1.539464
C6	C8	1.529834
C7	H25	1.092839
C7	C11	1.524682
C7	C10	1.523929
C9	H26	1.089542
C9	C13	1.523081
C9	C12	1.513124
C10	H29	1.091225
C10	H27	1.091311
C10	H28	1.090450
C11	H31	1.090760
C11	H32	1.090535
C11	H30	1.092424
C12	C16	1.393631
C12	C15	1.388976
C13	H36	1.090191
C13	H37	1.091168
C13	H35	1.089559
C15	C18	1.389684
C15	H38	1.083779
C16	C19	1.385494
C16	H39	1.084686
C17	C19	1.394577
C17	C18	1.391349
C17	C21	1.499353
C18	H40	1.083700
C19	H41	1.084069
C20	C23	1.515114
C20	H42	1.092343
C20	C22	1.512730
C21	H45	1.089901
C21	H44	1.089416
C21	H43	1.092227
C22	H47	1.089560
C22	H48	1.091208
C22	H46	1.090365
C23	H49	1.088789
C23	H50	1.090371
C23	H51	1.091331

Solvation input


CPCM Dielectric	-0.05412977Eh
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	-1038.15672921	Eh
Nuclear Repulsion	2063.77858725	Eh
Electronic Energy	-3101.93531645	Eh
One Electron Energy	-5512.95513945	Eh
Two Electron Energy	2411.01982300	Eh
Potential Energy	-2071.55599144	Eh
Kinetic Energy	1033.39926223	Eh
Virial Ratio	2.00460371
Dispersion correction	-0.026641199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86687	-1.14701	-0.28013
y	8.51276	-6.73037	1.78239
z	9.47175	-6.59455	2.87719
μ [Debye]			8.63224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15672921	Eh
Final Single Point Energy	-1038.18337041
CPCM Dielectric	-0.05412977	Eh
Nuclear Repulsion	2063.77858725	Eh
Dispersion correction	-0.026641199	Eh

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