iprovalicarb_CONF403_water

Title:	iprovalicarb_CONF403_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398928
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_CONF403_water
O	2.051298	-2.070253	-1.479888
O	0.287918	2.657751	0.335062
O	0.188770	1.338034	-1.497645
N	0.957581	-1.324521	0.358694
N	1.918059	1.211781	-0.042033
C	2.574566	0.136335	-0.742124
C	4.034900	-0.025883	-0.287074
C	1.820181	-1.192182	-0.651167
C	0.018144	-2.424784	0.525100
C	4.830658	1.245829	-0.560838
C	4.178072	-0.463025	1.166814
C	-1.381542	-1.907538	0.247744
C	0.197920	-3.071571	1.887930
C	0.746089	1.710682	-0.479809
C	-1.723163	-1.561926	-1.060964
C	-2.330308	-1.713903	1.242184
C	-3.925899	-0.845321	-0.361535
C	-2.969866	-1.043215	-1.360217
C	-3.584302	-1.191174	0.939343
C	-1.029434	3.200785	0.094624
C	-5.270380	-0.272133	-0.694726
C	-1.070380	4.531202	0.812282
C	-2.085417	2.236021	0.595606
H	2.600970	0.374115	-1.809163
H	4.445764	-0.817530	-0.918936
H	0.260581	-3.165007	-0.237774
H	5.894160	1.068403	-0.394048
H	4.532806	2.065777	0.095414
H	4.708286	1.580626	-1.592792
H	5.234354	-0.555587	1.421744
H	3.746674	0.257458	1.865056
H	3.716101	-1.432219	1.357567
H	0.834104	-0.540922	0.983834
H	2.312825	1.566455	0.816717
H	0.062963	-2.357015	2.700944
H	-0.513930	-3.884576	2.028598
H	1.201115	-3.487865	1.973191
H	-1.002146	-1.705652	-1.857884
H	-2.108398	-1.966432	2.271193
H	-3.206973	-0.785811	-2.386122
H	-4.303519	-1.045990	1.736952
H	-1.154635	3.367815	-0.977372
H	-5.861034	-0.090084	0.202076
H	-5.175302	0.673906	-1.229639
H	-5.841699	-0.944301	-1.337359
H	-0.300013	5.208968	0.444963
H	-2.036284	5.005251	0.641850
H	-0.943802	4.410413	1.888962
H	-3.076779	2.655111	0.420639
H	-1.980477	2.058293	1.667195
H	-2.041908	1.277138	0.079846

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	1.229310
O2	C14	1.330742
O2	C20	1.445030
O3	C14	1.218795
N4	C9	1.456301
N4	C8	1.334695
N4	H33	1.009987
N5	H34	1.009498
N5	C6	1.441427
N5	C14	1.346872
C6	C7	1.538168
C6	H24	1.093530
C6	C8	1.530466
C7	C10	1.524936
C7	C11	1.524920
C7	H25	1.093053
C9	H26	1.090267
C9	C13	1.519197
C9	C12	1.517758
C10	H27	1.091025
C10	H29	1.091784
C10	H28	1.091649
C11	H30	1.090545
C11	H32	1.090477
C11	H31	1.092127
C12	C16	1.388007
C12	C15	1.396019
C13	H37	1.089482
C13	H35	1.090777
C13	H36	1.089722
C15	C18	1.383070
C15	H38	1.084253
C16	H39	1.082532
C16	C19	1.391926
C17	C21	1.499063
C17	C18	1.396613
C17	C19	1.388736
C18	H40	1.083955
C19	H41	1.083758
C20	H42	1.092131
C20	C22	1.512190
C20	C23	1.515537
C21	H44	1.090945
C21	H43	1.089159
C21	H45	1.091418
C22	H46	1.089842
C22	H48	1.090803
C22	H47	1.089376
C23	H50	1.091285
C23	H51	1.089660
C23	H49	1.090435

Solvation input


CPCM Dielectric	-0.05096750Eh
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	-1038.15599109	Eh
Nuclear Repulsion	2099.58146578	Eh
Electronic Energy	-3137.73745687	Eh
One Electron Energy	-5584.86274681	Eh
Two Electron Energy	2447.12528994	Eh
Potential Energy	-2071.56225977	Eh
Kinetic Energy	1033.40626868	Eh
Virial Ratio	2.00459618
Dispersion correction	-0.028463776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30246	-0.63267	-0.33021
y	7.76268	-6.10232	1.66036
z	10.20587	-7.27107	2.93480
μ [Debye]			8.61174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15599109	Eh
Final Single Point Energy	-1038.18445487
CPCM Dielectric	-0.0509675	Eh
Nuclear Repulsion	2099.58146578	Eh
Dispersion correction	-0.028463776	Eh

Report data

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