iprovalicarb_CONF445_water

Title:	iprovalicarb_CONF445_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398917
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_CONF445_water
O	2.036813	-1.588693	-1.739990
O	0.198713	2.827147	0.437011
O	0.186351	1.492311	-1.387852
N	1.042592	-1.178843	0.252741
N	1.893610	1.446288	0.094260
C	2.633011	0.440568	-0.631620
C	4.020868	0.247965	0.012835
C	1.861496	-0.872048	-0.756031
C	0.156217	-2.333454	0.296899
C	3.974381	-0.353579	1.413276
C	4.951263	-0.557084	-0.884061
C	-1.278498	-1.873404	0.114212
C	0.408812	-3.129437	1.566556
C	0.710429	1.895774	-0.362966
C	-1.689436	-1.419341	-1.139931
C	-2.203525	-1.851209	1.149328
C	-3.914214	-0.948065	-0.310537
C	-2.980794	-0.967173	-1.348535
C	-3.500641	-1.394513	0.938248
C	-1.148971	3.288846	0.190518
C	-5.317696	-0.476341	-0.545304
C	-1.264728	4.630595	0.879408
C	-2.145835	2.275156	0.716642
H	2.797920	0.781683	-1.657531
H	4.435707	1.258262	0.090590
H	0.416500	-2.962923	-0.554649
H	3.290288	0.170759	2.082621
H	4.964390	-0.303514	1.867452
H	3.681039	-1.403880	1.391849
H	5.967244	-0.518483	-0.489918
H	4.664573	-1.607536	-0.936712
H	4.977112	-0.161277	-1.900104
H	0.951993	-0.518896	1.012333
H	2.284848	1.842479	0.936742
H	1.434626	-3.496447	1.576620
H	0.261396	-2.526814	2.463779
H	-0.255662	-3.991220	1.624004
H	-0.990493	-1.427209	-1.968517
H	-1.929947	-2.192401	2.139398
H	-3.270016	-0.622876	-2.334686
H	-4.199927	-1.388830	1.766122
H	-1.287243	3.425300	-0.884100
H	-5.903002	-1.228391	-1.078245
H	-5.831551	-0.267862	0.392300
H	-5.339392	0.430912	-1.149661
H	-2.257478	5.043707	0.702634
H	-1.126736	4.541683	1.958019
H	-0.536175	5.343609	0.492604
H	-2.043229	1.306498	0.227498
H	-3.159750	2.630314	0.529441
H	-2.033233	2.133357	1.792604

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	1.229834
O2	C14	1.330140
O2	C20	1.445744
O3	C14	1.219767
N4	C9	1.456275
N4	H33	1.010306
N4	C8	1.335046
N5	H34	1.009857
N5	C6	1.443983
N5	C14	1.345738
C6	H24	1.093640
C6	C7	1.542260
C6	C8	1.527637
C7	C10	1.524877
C7	H25	1.094914
C7	C11	1.522551
C9	C13	1.519678
C9	H26	1.090464
C9	C12	1.517705
C10	H27	1.091300
C10	H28	1.090367
C10	H29	1.090707
C11	H31	1.090143
C11	H30	1.090439
C11	H32	1.090722
C12	C16	1.388392
C12	C15	1.395678
C13	H36	1.090823
C13	H35	1.089538
C13	H37	1.089723
C15	C18	1.384044
C15	H38	1.084038
C16	H39	1.082356
C16	C19	1.391271
C17	C21	1.499133
C17	C18	1.396094
C17	C19	1.389180
C18	H40	1.083828
C19	H41	1.083701
C20	H42	1.092036
C20	C22	1.512699
C20	C23	1.515952
C21	H45	1.090333
C21	H44	1.089317
C21	H43	1.091874
C22	H47	1.091031
C22	H46	1.089708
C22	H48	1.090319
C23	H50	1.090507
C23	H51	1.091091
C23	H49	1.089995

Solvation input


CPCM Dielectric	-0.05291437Eh
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	-1038.15492105	Eh
Nuclear Repulsion	2099.11535276	Eh
Electronic Energy	-3137.27027381	Eh
One Electron Energy	-5584.30994568	Eh
Two Electron Energy	2447.03967187	Eh
Potential Energy	-2071.55654239	Eh
Kinetic Energy	1033.40162134	Eh
Virial Ratio	2.00459966
Dispersion correction	-0.028430497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09770	-0.31776	-0.22006
y	3.16611	-1.78839	1.37772
z	10.45060	-7.19893	3.25167
μ [Debye]			8.99376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15492105	Eh
Final Single Point Energy	-1038.18335154
CPCM Dielectric	-0.05291437	Eh
Nuclear Repulsion	2099.11535276	Eh
Dispersion correction	-0.028430497	Eh

Report data

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