iprovalicarb_CONF398_water

Title:	iprovalicarb_CONF398_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398931
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_CONF398_water
O	1.914832	-2.282777	-1.026382
O	0.731669	3.061419	0.699580
O	0.542853	2.388672	-1.447181
N	0.487671	-1.305586	0.433813
N	1.604287	1.121897	0.119869
C	2.080091	0.088546	-0.766801
C	3.616087	0.043723	-0.833980
C	1.486547	-1.284643	-0.449081
C	-0.258616	-2.491394	0.821577
C	4.161582	1.354071	-1.386549
C	4.255115	-0.295344	0.508251
C	-1.693098	-2.405046	0.349896
C	-0.174374	-2.695913	2.328971
C	0.932990	2.213171	-0.306905
C	-2.526916	-1.367688	0.764854
C	-2.222550	-3.376522	-0.489169
C	-4.383982	-2.285892	-0.490218
C	-3.847172	-1.309714	0.350045
C	-3.548873	-3.319371	-0.900713
C	0.067673	4.318171	0.434163
C	-5.809018	-2.203925	-0.949390
C	1.049736	5.315902	-0.145921
C	-0.503054	4.778553	1.757351
H	1.712632	0.325136	-1.769153
H	3.871417	-0.746942	-1.542607
H	0.211578	-3.341874	0.329115
H	3.720247	1.594258	-2.355454
H	5.241722	1.287728	-1.523529
H	3.970726	2.192466	-0.713934
H	4.079682	0.481646	1.255850
H	3.892128	-1.240221	0.916724
H	5.336320	-0.386766	0.397570
H	0.192879	-0.425161	0.831584
H	1.960236	1.133960	1.065840
H	-0.732033	-3.584952	2.622702
H	0.861038	-2.827130	2.644153
H	-0.589715	-1.844485	2.870690
H	-2.149601	-0.593483	1.424425
H	-1.596024	-4.195064	-0.824211
H	-4.474308	-0.493438	0.689451
H	-3.936518	-4.094885	-1.550944
H	-0.750072	4.145910	-0.268804
H	-5.917181	-1.494135	-1.772196
H	-6.173027	-3.168057	-1.302464
H	-6.468281	-1.866650	-0.149394
H	1.465585	4.982353	-1.096337
H	0.541025	6.263423	-0.325542
H	1.872441	5.504174	0.545622
H	-1.202347	4.050482	2.169050
H	-1.046065	5.711928	1.610413
H	0.282507	4.961488	2.492128

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	1.230031
O2	C14	1.331566
O2	C20	1.445947
O3	C14	1.217882
N4	C8	1.333302
N4	H33	1.010085
N4	C9	1.453770
N5	H34	1.010795
N5	C14	1.350428
N5	C6	1.442355
C6	C7	1.538118
C6	C8	1.529343
C6	H24	1.093485
C7	H25	1.092015
C7	C11	1.524765
C7	C10	1.523125
C9	C13	1.523536
C9	H26	1.089457
C9	C12	1.512507
C10	H29	1.091670
C10	H28	1.090810
C10	H27	1.091441
C11	H32	1.090694
C11	H31	1.091514
C11	H30	1.092426
C12	C16	1.388566
C12	C15	1.394114
C13	H35	1.089794
C13	H37	1.091282
C13	H36	1.090246
C15	C18	1.385101
C15	H38	1.084801
C16	C19	1.389880
C16	H39	1.083881
C17	C21	1.499428
C17	C19	1.390680
C17	C18	1.395396
C18	H40	1.083883
C19	H41	1.083739
C20	H42	1.092036
C20	C23	1.512781
C20	C22	1.515392
C21	H45	1.090126
C21	H44	1.089364
C21	H43	1.092021
C22	H47	1.090342
C22	H48	1.091110
C22	H46	1.089714
C23	H51	1.091086
C23	H50	1.089789
C23	H49	1.090227

Solvation input


CPCM Dielectric	-0.04913940Eh
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	-1038.15656853	Eh
Nuclear Repulsion	1994.28541187	Eh
Electronic Energy	-3032.44198041	Eh
One Electron Energy	-5373.58172805	Eh
Two Electron Energy	2341.13974764	Eh
Potential Energy	-2071.54931558	Eh
Kinetic Energy	1033.39274705	Eh
Virial Ratio	2.00460988
Dispersion correction	-0.023859186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25311	-4.95935	-0.70624
y	11.50036	-10.04235	1.45801
z	6.78880	-4.26458	2.52422
μ [Debye]			7.62380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15656853	Eh
Final Single Point Energy	-1038.18042772
CPCM Dielectric	-0.0491394	Eh
Nuclear Repulsion	1994.28541187	Eh
Dispersion correction	-0.023859186	Eh

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