iprovalicarb_CONF191_water

Title:	iprovalicarb_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398960
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_CONF191_water
O	1.139628	-1.226949	0.738168
O	2.804248	3.317843	0.933248
O	0.818365	3.578164	-0.110184
N	-0.953723	-0.371873	0.765170
N	1.766991	1.529638	0.163431
C	0.746370	0.771991	-0.523113
C	1.218230	0.232892	-1.882147
C	0.325946	-0.376684	0.384906
C	-1.586995	-1.472076	1.476295
C	0.142278	-0.644509	-2.515261
C	1.591717	1.375358	-2.817801
C	-2.046781	-2.536292	0.504013
C	-2.729108	-0.936753	2.326184
C	1.721681	2.866787	0.295134
C	-2.980542	-2.235634	-0.486128
C	-1.544329	-3.829222	0.564095
C	-2.909091	-4.508127	-1.317745
C	-3.403218	-3.204841	-1.380411
C	-1.971155	-4.801568	-0.333178
C	2.889015	4.728331	1.232936
C	-3.397719	-5.560817	-2.267398
C	4.360495	5.036745	1.401774
C	2.086588	5.047610	2.479184
H	-0.102354	1.436053	-0.693532
H	2.109525	-0.379562	-1.708362
H	-0.839391	-1.906820	2.140551
H	-0.068955	-1.542052	-1.931490
H	0.458974	-0.977635	-3.504087
H	-0.794297	-0.095713	-2.636769
H	1.962835	0.980496	-3.764378
H	0.726332	2.003762	-3.038838
H	2.375355	2.012472	-2.407078
H	-1.566829	0.324426	0.365616
H	2.576499	1.030880	0.503503
H	-3.493060	-0.453028	1.715009
H	-3.203477	-1.751033	2.871885
H	-2.364013	-0.211298	3.053241
H	-3.385193	-1.232743	-0.566205
H	-0.810828	-4.084662	1.319932
H	-4.130098	-2.945371	-2.141278
H	-1.562358	-5.803023	-0.266407
H	2.499531	5.295702	0.385131
H	-4.318013	-6.021890	-1.902464
H	-3.617847	-5.142962	-3.249670
H	-2.666108	-6.357956	-2.395054
H	4.486441	6.100484	1.601483
H	4.793279	4.486358	2.238640
H	4.925910	4.800307	0.500115
H	2.172060	6.110334	2.707000
H	2.459678	4.490184	3.339949
H	1.027310	4.823543	2.355369

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	1.228749
O2	C14	1.335138
O2	C20	1.444463
O3	C14	1.219147
N4	C9	1.455053
N4	H33	1.010136
N4	C8	1.334982
N5	C14	1.344383
N5	H34	1.009808
N5	C6	1.444659
C6	C8	1.523387
C6	C7	1.536311
C6	H24	1.091033
C7	C10	1.525889
C7	H25	1.095312
C7	C11	1.523210
C9	C13	1.520955
C9	H26	1.090482
C9	C12	1.513040
C10	H28	1.090434
C10	H29	1.092298
C10	H27	1.091326
C11	H32	1.090273
C11	H30	1.090712
C11	H31	1.092081
C12	C15	1.393802
C12	C16	1.388429
C13	H37	1.090042
C13	H35	1.091397
C13	H36	1.088975
C15	H38	1.084410
C15	C18	1.384832
C16	H39	1.083773
C16	C19	1.390229
C17	C19	1.391116
C17	C18	1.395221
C17	C21	1.499585
C18	H40	1.083789
C19	H41	1.083737
C20	C22	1.512904
C20	H42	1.091962
C20	C23	1.516233
C21	H45	1.089487
C21	H44	1.089916
C21	H43	1.092111
C22	H46	1.089627
C22	H48	1.090223
C22	H47	1.091134
C23	H49	1.090224
C23	H51	1.089773
C23	H50	1.091254

Solvation input


CPCM Dielectric	-0.04594661Eh
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	-1038.15761375	Eh
Nuclear Repulsion	1978.61487869	Eh
Electronic Energy	-3016.77249243	Eh
One Electron Energy	-5342.96833677	Eh
Two Electron Energy	2326.19584433	Eh
Potential Energy	-2071.56739908	Eh
Kinetic Energy	1033.40978534	Eh
Virial Ratio	2.00459433
Dispersion correction	-0.024678295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03152	-0.98480	-1.01632
y	5.48796	-5.34711	0.14085
z	-4.64100	4.54183	-0.09917
μ [Debye]			2.62012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15761375	Eh
Final Single Point Energy	-1038.18229204
CPCM Dielectric	-0.04594661	Eh
Nuclear Repulsion	1978.61487869	Eh
Dispersion correction	-0.024678295	Eh

Report data

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