desmedipham_CONF12_water

Title:	desmedipham_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402877
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_CONF12_water
O	1.282977	1.478786	0.793373
O	-4.846677	-1.601200	-0.008797
O	1.720379	-0.009774	-0.851894
O	-5.167506	0.617138	-0.194060
N	-3.080854	-0.294315	0.061464
N	3.283501	0.563789	0.717097
C	-2.248999	0.825262	0.038161
C	-0.021269	1.658570	0.371695
C	-0.920240	0.610006	0.406422
C	-2.654138	2.103998	-0.346741
C	-0.402877	2.932704	-0.008953
C	-1.728719	3.136651	-0.357206
C	4.375032	-0.211947	0.296210
C	5.652805	0.306141	0.494601
C	4.226039	-1.483680	-0.252141
C	2.074437	0.608953	0.121929
C	-4.432151	-0.337551	-0.060073
C	6.769767	-0.435701	0.144622
C	5.351928	-2.211587	-0.609816
C	6.626161	-1.697330	-0.416147
C	-6.260139	-1.836735	-0.114371
C	-6.479055	-3.327487	-0.088681
H	-0.603187	-0.373612	0.730760
H	-3.670687	2.307160	-0.638788
H	0.313048	3.743135	-0.025052
H	-2.052896	4.124356	-0.655969
H	-2.620143	-1.178766	0.220687
H	3.467513	1.246915	1.438156
H	5.772331	1.293376	0.923952
H	3.248418	-1.921323	-0.386767
H	7.755084	-0.019488	0.307063
H	5.224935	-3.199282	-1.032998
H	7.497022	-2.275785	-0.693397
H	-6.638082	-1.407821	-1.043924
H	-6.776118	-1.354727	0.717925
H	-7.547706	-3.527460	-0.161657
H	-6.119554	-3.774039	0.838299
H	-5.990468	-3.822169	-0.928099

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	C16	1.354199
O1	C8	1.382459
O2	C21	1.436836
O2	C17	1.330891
O3	C16	1.206860
O4	C17	1.212489
N5	C7	1.394983
N5	C17	1.357440
N5	H27	1.009881
N6	H28	1.010172
N6	C16	1.348370
N6	C13	1.403692
C7	C9	1.395547
C7	C10	1.395512
C8	C11	1.383450
C8	C9	1.381608
C9	H23	1.083154
C10	H24	1.077004
C10	C12	1.386680
C11	H25	1.081483
C11	C12	1.385905
C12	H26	1.081624
C13	C15	1.392908
C13	C14	1.393010
C14	H29	1.083172
C14	C18	1.385792
C15	H30	1.079536
C15	C19	1.387590
C18	H31	1.081883
C18	C20	1.388089
C19	C20	1.387673
C19	H32	1.082013
C20	H33	1.081608
C21	C22	1.506959
C21	H34	1.091273
C21	H35	1.091459
C22	H37	1.089927
C22	H36	1.089647
C22	H38	1.089977

Solvation input


CPCM Dielectric	-0.04257169Eh
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	-1029.90670086	Eh
Nuclear Repulsion	1627.27106295	Eh
Electronic Energy	-2657.17776380	Eh
One Electron Energy	-4633.68264290	Eh
Two Electron Energy	1976.50487910	Eh
Potential Energy	-2055.49187319	Eh
Kinetic Energy	1025.58517233	Eh
Virial Ratio	2.00421372
Dispersion correction	-0.013831288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.35864	9.32344	0.96481
y	-9.95611	9.22012	-0.73599
z	-0.45370	1.71358	1.25988
μ [Debye]			4.44622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90670086	Eh
Final Single Point Energy	-1029.92053214
CPCM Dielectric	-0.04257169	Eh
Nuclear Repulsion	1627.27106295	Eh
Dispersion correction	-0.013831288	Eh

Report data

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