desmedipham_CONF4_water

Title:	desmedipham_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402868
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_CONF4_water
O	0.823402	0.487273	0.919061
O	-5.579271	-0.635109	-0.117674
O	1.976460	0.819958	-0.994129
O	-3.553805	-1.451326	0.438759
N	-3.856349	0.724141	-0.206822
N	2.887873	-0.266285	0.803843
C	-2.587677	1.279902	-0.050897
C	-0.251774	1.231336	0.464419
C	-1.452652	0.558004	0.317691
C	-2.474831	2.651295	-0.288898
C	-0.124942	2.591073	0.247211
C	-1.258113	3.290862	-0.139756
C	4.167584	-0.597923	0.338096
C	4.833777	-1.625840	1.005665
C	4.809215	0.066710	-0.705313
C	1.918934	0.387089	0.131107
C	-4.264126	-0.540640	0.070103
C	6.117707	-1.988018	0.635001
C	6.093830	-0.312379	-1.070915
C	6.756827	-1.335984	-0.410882
C	-6.199424	-1.915956	0.078135
C	-6.051438	-2.811476	-1.128623
H	-1.486901	-0.503490	0.502873
H	-3.347993	3.221394	-0.581058
H	0.818919	3.099820	0.387063
H	-1.193011	4.354922	-0.321172
H	-4.578529	1.369383	-0.493476
H	2.641529	-0.633356	1.712096
H	4.343218	-2.144571	1.820572
H	4.334023	0.880659	-1.229012
H	6.616673	-2.787389	1.166599
H	6.580582	0.213301	-1.881773
H	7.758873	-1.618554	-0.703563
H	-7.247796	-1.683333	0.255149
H	-5.808840	-2.390334	0.978752
H	-6.609369	-3.732068	-0.955530
H	-5.013641	-3.083576	-1.317349
H	-6.457455	-2.341122	-2.024196

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	1.384317
O1	C16	1.353181
O2	C17	1.331837
O2	C21	1.436489
O3	C16	1.206997
O4	C17	1.212358
N5	C17	1.357439
N5	C7	1.393812
N5	H27	1.009976
N6	C16	1.348449
N6	H28	1.010124
N6	C13	1.401629
C7	C9	1.394731
C7	C10	1.396459
C8	C11	1.382805
C8	C9	1.384562
C9	H23	1.078070
C10	H24	1.082951
C10	C12	1.382639
C11	H25	1.081321
C11	C12	1.386912
C12	H26	1.081376
C13	C14	1.395018
C13	C15	1.393603
C14	C18	1.384572
C14	H29	1.083422
C15	H30	1.078231
C15	C19	1.388384
C18	H31	1.081923
C18	C20	1.388342
C19	C20	1.386714
C19	H32	1.082016
C20	H33	1.081482
C21	H35	1.090276
C21	H34	1.088362
C21	C22	1.510007
C22	H37	1.089348
C22	H38	1.090015
C22	H36	1.090293

Solvation input


CPCM Dielectric	-0.04189623Eh
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	-1029.90677804	Eh
Nuclear Repulsion	1637.43377731	Eh
Electronic Energy	-2667.34055535	Eh
One Electron Energy	-4654.46598090	Eh
Two Electron Energy	1987.12542555	Eh
Potential Energy	-2055.49433175	Eh
Kinetic Energy	1025.58755370	Eh
Virial Ratio	2.00421146
Dispersion correction	-0.014045965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05807	6.77737	-1.28069
y	-7.16849	7.46546	0.29697
z	-2.68658	3.55374	0.86716
μ [Debye]			4.00310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90677804	Eh
Final Single Point Energy	-1029.92082401
CPCM Dielectric	-0.04189623	Eh
Nuclear Repulsion	1637.43377731	Eh
Dispersion correction	-0.014045965	Eh

Report data

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