iprovalicarb_CONF196_water

Title:	iprovalicarb_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398959
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_CONF196_water
O	-0.794632	0.117831	-1.387477
O	2.061242	3.692643	-0.999419
O	3.329908	2.071542	-0.070740
N	0.406046	-1.669687	-0.705088
N	1.088704	1.817498	-0.367197
C	0.985080	0.493362	0.189963
C	0.422104	0.477413	1.630567
C	0.114746	-0.364551	-0.718457
C	-0.455051	-2.679065	-1.302248
C	1.333395	1.256864	2.570183
C	-1.010670	0.991272	1.719981
C	-1.657906	-2.953828	-0.426759
C	0.355260	-3.936545	-1.575646
C	2.247604	2.493708	-0.442153
C	-2.946660	-2.741923	-0.899225
C	-1.500992	-3.434804	0.871570
C	-3.900655	-3.503814	1.191285
C	-4.051964	-3.016886	-0.103569
C	-2.604327	-3.707346	1.664397
C	3.187332	4.592126	-1.098302
C	-5.091103	-3.778556	2.060803
C	3.389687	5.317329	0.217000
C	2.874097	5.539018	-2.236118
H	1.987285	0.062943	0.223502
H	0.429957	-0.570327	1.948940
H	-0.806855	-2.287245	-2.257881
H	1.337359	2.323527	2.337375
H	2.362430	0.897044	2.531448
H	0.986707	1.152948	3.599240
H	-1.101858	2.009169	1.335397
H	-1.718422	0.361175	1.180627
H	-1.333300	1.012201	2.761740
H	1.122263	-1.990998	-0.068006
H	0.243907	2.262267	-0.695111
H	-0.275093	-4.694094	-2.038917
H	1.182189	-3.725919	-2.254066
H	0.766221	-4.359228	-0.657225
H	-3.092654	-2.366826	-1.905635
H	-0.507828	-3.607451	1.271331
H	-5.047033	-2.849576	-0.499098
H	-2.456771	-4.091029	2.667318
H	4.081315	4.017235	-1.348083
H	-5.377879	-2.889663	2.626828
H	-5.957876	-4.078160	1.472268
H	-4.885055	-4.566949	2.784377
H	3.600804	4.630678	1.036950
H	4.236818	5.998411	0.133112
H	2.509981	5.907910	0.478371
H	2.723944	5.002931	-3.173725
H	3.708663	6.225142	-2.377655
H	1.983579	6.134891	-2.029843

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	1.227700
O2	C14	1.335186
O2	C20	1.444620
O3	C14	1.219653
N4	H33	1.010980
N4	C8	1.337316
N4	C9	1.454968
N5	C6	1.440313
N5	C14	1.343848
N5	H34	1.009470
C6	H24	1.091238
C6	C7	1.546783
C6	C8	1.522735
C7	H25	1.095072
C7	C10	1.523441
C7	C11	1.524758
C9	H26	1.091111
C9	C13	1.520726
C9	C12	1.512890
C10	H27	1.091781
C10	H29	1.090848
C10	H28	1.090818
C11	H32	1.090775
C11	H30	1.091941
C11	H31	1.090338
C12	C16	1.393420
C12	C15	1.388890
C13	H35	1.088965
C13	H37	1.091351
C13	H36	1.090151
C15	H38	1.083916
C15	C18	1.389378
C16	H39	1.084431
C16	C19	1.385714
C17	C18	1.391632
C17	C19	1.394893
C17	C21	1.499570
C18	H40	1.083789
C19	H41	1.083898
C20	H42	1.091831
C20	C23	1.513058
C20	C22	1.515548
C21	H43	1.092133
C21	H45	1.089761
C21	H44	1.089693
C22	H47	1.090202
C22	H46	1.090128
C22	H48	1.091322
C23	H51	1.091163
C23	H49	1.090432
C23	H50	1.089633

Solvation input


CPCM Dielectric	-0.04725426Eh
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	-1038.15777365	Eh
Nuclear Repulsion	1983.32426483	Eh
Electronic Energy	-3021.48203848	Eh
One Electron Energy	-5352.49005616	Eh
Two Electron Energy	2331.00801768	Eh
Potential Energy	-2071.55496535	Eh
Kinetic Energy	1033.39719170	Eh
Virial Ratio	2.00460673
Dispersion correction	-0.024845826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.11565	-1.17671	-0.06106
y	6.08868	-7.15580	-1.06712
z	8.92233	-7.95535	0.96697
μ [Debye]			3.66364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.15777365	Eh
Final Single Point Energy	-1038.18261948
CPCM Dielectric	-0.04725426	Eh
Nuclear Repulsion	1983.32426483	Eh
Dispersion correction	-0.024845826	Eh

Report data

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