desmedipham_CONF15_water

Title:	desmedipham_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402875
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
desmedipham_CONF15_water
O	0.877189	0.375772	0.858814
O	-5.471057	-0.834849	-0.333092
O	2.090857	0.972460	-0.951396
O	-3.422413	-1.640558	0.129854
N	-3.792291	0.581118	-0.293401
N	2.954934	-0.327508	0.726212
C	-2.541699	1.157830	-0.079674
C	-0.210212	1.131475	0.458001
C	-1.388160	0.439156	0.232754
C	-2.468962	2.548266	-0.188912
C	-0.123557	2.509016	0.370813
C	-1.274059	3.207096	0.034300
C	4.262853	-0.574896	0.291221
C	4.945191	-1.614009	0.925761
C	4.915077	0.170262	-0.689895
C	2.000859	0.394524	0.104233
C	-4.160076	-0.716727	-0.140112
C	6.254968	-1.905989	0.586276
C	6.227208	-0.138481	-1.023694
C	6.906586	-1.170993	-0.395168
C	-6.049373	-2.142384	-0.187306
C	-7.540003	-2.001594	-0.357371
H	-1.391747	-0.635442	0.319485
H	-3.356631	3.116326	-0.438514
H	0.801924	3.030584	0.572041
H	-1.240250	4.284956	-0.046181
H	-4.536478	1.228865	-0.509454
H	2.677846	-0.800018	1.574849
H	4.446114	-2.194982	1.692232
H	4.425683	0.990544	-1.189816
H	6.765060	-2.714855	1.092413
H	6.722092	0.449050	-1.785876
H	7.929491	-1.398150	-0.663160
H	-5.810197	-2.543578	0.798766
H	-5.633239	-2.814655	-0.939712
H	-8.002734	-2.981563	-0.244335
H	-7.802091	-1.621888	-1.344888
H	-7.970270	-1.342263	0.396593

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	1.383539
O1	C16	1.353654
O2	C17	1.330363
O2	C21	1.437133
O3	C16	1.206840
O4	C17	1.212638
N5	C17	1.357632
N5	C7	1.393649
N5	H27	1.009985
N6	H28	1.010063
N6	C13	1.400382
N6	C16	1.348498
C7	C9	1.394545
C7	C10	1.396616
C8	C11	1.383015
C8	C9	1.384776
C9	H23	1.078098
C10	H24	1.083028
C10	C12	1.382633
C11	H25	1.081222
C11	C12	1.387160
C12	H26	1.081389
C13	C14	1.395701
C13	C15	1.394003
C14	H29	1.083552
C14	C18	1.384203
C15	C19	1.388680
C15	H30	1.078096
C18	C20	1.388545
C18	H31	1.081958
C19	H32	1.082139
C19	C20	1.386608
C20	H33	1.081552
C21	H34	1.091100
C21	H35	1.091435
C21	C22	1.506891
C22	H36	1.089604
C22	H37	1.089980
C22	H38	1.090096

Solvation input


CPCM Dielectric	-0.04211815Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1029.90736308	Eh
Nuclear Repulsion	1627.80408785	Eh
Electronic Energy	-2657.71145093	Eh
One Electron Energy	-4635.09355828	Eh
Two Electron Energy	1977.38210735	Eh
Potential Energy	-2055.49086342	Eh
Kinetic Energy	1025.58350033	Eh
Virial Ratio	2.00421600
Dispersion correction	-0.013708101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.25630	9.82485	-1.43145
y	-5.34604	5.52587	0.17983
z	-0.66841	1.65263	0.98422
μ [Debye]			4.43913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90736308	Eh
Final Single Point Energy	-1029.92107119
CPCM Dielectric	-0.04211815	Eh
Nuclear Repulsion	1627.80408785	Eh
Dispersion correction	-0.013708101	Eh

Report data

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