desmedipham_CONF8_water

Title:	desmedipham_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402863
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_CONF8_water
O	0.814119	0.393728	0.987372
O	-5.587183	-0.609705	-0.215012
O	1.995975	0.871025	-0.880130
O	-3.617157	-1.441824	0.499365
N	-3.847023	0.728185	-0.194191
N	2.879626	-0.354295	0.837846
C	-2.583763	1.268911	0.040702
C	-0.255598	1.172319	0.580572
C	-1.455067	0.515616	0.362820
C	-2.466681	2.654917	-0.080123
C	-0.124328	2.545216	0.476500
C	-1.251016	3.277826	0.134691
C	4.150313	-0.649425	0.317254
C	4.706572	-1.889735	0.619674
C	4.881480	0.269365	-0.431544
C	1.919605	0.352016	0.206840
C	-4.287571	-0.528731	0.067965
C	5.979137	-2.211562	0.174820
C	6.148840	-0.069489	-0.883385
C	6.705061	-1.305760	-0.585938
C	-6.240576	-1.877291	-0.045743
C	-6.034810	-2.785080	-1.234863
H	-1.491476	-0.558121	0.455498
H	-3.336526	3.248340	-0.333336
H	0.819481	3.036219	0.670187
H	-1.183137	4.353179	0.043457
H	-4.546289	1.384780	-0.510293
H	2.614653	-0.833538	1.686584
H	4.141096	-2.604038	1.205196
H	4.484610	1.249662	-0.649605
H	6.399243	-3.177819	0.420232
H	6.710884	0.650834	-1.462914
H	7.696560	-1.557534	-0.937206
H	-7.293584	-1.625622	0.065815
H	-5.913305	-2.351040	0.880024
H	-4.994594	-3.088434	-1.347650
H	-6.361787	-2.308566	-2.159128
H	-6.631218	-3.687527	-1.098559

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	1.384191
O1	C16	1.353909
O2	C21	1.436088
O2	C17	1.332525
O3	C16	1.206941
O4	C17	1.212147
N5	C7	1.394053
N5	H27	1.009956
N5	C17	1.357441
N6	H28	1.010070
N6	C13	1.404551
N6	C16	1.348586
C7	C9	1.394693
C7	C10	1.396180
C8	C11	1.383080
C8	C9	1.384702
C9	H23	1.078344
C10	H24	1.083004
C10	C12	1.382752
C11	H25	1.081376
C11	C12	1.386714
C12	H26	1.081349
C13	C14	1.392570
C13	C15	1.392652
C14	H29	1.082972
C14	C18	1.385962
C15	C19	1.387510
C15	H30	1.079833
C18	H31	1.081836
C18	C20	1.387875
C19	H32	1.081948
C19	C20	1.387884
C20	H33	1.081596
C21	H35	1.090224
C21	H34	1.088397
C21	C22	1.510108
C22	H36	1.089401
C22	H37	1.090067
C22	H38	1.090271

Solvation input


CPCM Dielectric	-0.04299643Eh
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	-1029.90630645	Eh
Nuclear Repulsion	1638.00038327	Eh
Electronic Energy	-2667.90668972	Eh
One Electron Energy	-4655.67599254	Eh
Two Electron Energy	1987.76930282	Eh
Potential Energy	-2055.49106263	Eh
Kinetic Energy	1025.58475617	Eh
Virial Ratio	2.00421374
Dispersion correction	-0.014156547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.07432	6.88447	-1.18985
y	-7.07064	7.22708	0.15643
z	-3.31560	4.03055	0.71495
μ [Debye]			3.55067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90630645	Eh
Final Single Point Energy	-1029.920463
CPCM Dielectric	-0.04299643	Eh
Nuclear Repulsion	1638.00038327	Eh
Dispersion correction	-0.014156547	Eh

Report data

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