diclocymet_CONF91_water

Title:	diclocymet_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400050
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF91_water
Cl	0.721068	-0.272285	-2.135628
Cl	5.364003	1.327114	-0.022083
O	-2.417584	-1.729185	-0.629904
N	-0.896371	-0.765976	0.739388
N	-5.371645	-1.094559	1.015373
C	-3.298049	1.390271	-0.319262
C	-3.123986	0.174527	0.646100
C	-1.966255	2.130244	-0.414574
C	-3.752196	0.954233	-1.709124
C	-4.343600	2.324664	0.289218
C	-2.104194	-0.867618	0.182071
C	0.180173	-1.719269	0.506748
C	1.483529	-0.963221	0.379166
C	-4.382136	-0.531436	0.842293
C	0.180704	-2.797442	1.579397
C	1.807118	-0.266432	-0.784789
C	2.407247	-0.915742	1.417385
C	2.989754	0.440906	-0.922699
C	3.599826	-0.217496	1.313752
C	3.879870	0.455162	0.138069
H	-2.834549	0.575494	1.623054
H	-1.590684	2.413631	0.570439
H	-1.199061	1.538957	-0.914045
H	-2.097899	3.044491	-0.995012
H	-4.688211	0.393478	-1.679053
H	-3.924078	1.838176	-2.324788
H	-3.006752	0.345098	-2.219567
H	-4.445189	3.217419	-0.329263
H	-4.058423	2.644972	1.293003
H	-5.328811	1.858988	0.350033
H	-0.022877	-2.205913	-0.447378
H	-0.741696	-0.057688	1.443482
H	0.995246	-3.503898	1.420936
H	-0.756387	-3.351318	1.531520
H	0.271257	-2.383050	2.583376
H	2.202347	-1.439747	2.340783
H	3.212833	0.966679	-1.840628
H	4.294823	-0.204592	2.141736

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.733293
Cl2	C20	1.728757
O3	C11	1.224669
N4	C12	1.456652
N4	H32	1.010616
N4	C11	1.334080
N5	C14	1.151604
C6	C10	1.528566
C6	C8	1.526538
C6	C9	1.525810
C6	C7	1.562132
C7	C11	1.530152
C7	H21	1.094983
C7	C14	1.455959
C8	H23	1.089807
C8	H24	1.090911
C8	H22	1.091610
C9	H27	1.089626
C9	H25	1.091547
C9	H26	1.090844
C10	H28	1.090803
C10	H29	1.091562
C10	H30	1.091418
C12	C13	1.512158
C12	H31	1.090141
C12	C15	1.520866
C13	C17	1.390470
C13	C16	1.394638
C15	H33	1.089802
C15	H35	1.089906
C15	H34	1.089592
C16	C18	1.384909
C17	H36	1.081309
C17	C19	1.385833
C18	C20	1.384824
C18	H37	1.081108
C19	C20	1.383157
C19	H38	1.081085

Solvation input


CPCM Dielectric	-0.04763478Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1687.68876279	Eh
Nuclear Repulsion	1815.50932936	Eh
Electronic Energy	-3503.19809214	Eh
One Electron Energy	-5919.54745942	Eh
Two Electron Energy	2416.34936728	Eh
Potential Energy	-3370.56169307	Eh
Kinetic Energy	1682.87293028	Eh
Virial Ratio	2.00286167
Dispersion correction	-0.021659312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.94318	32.59141	2.64823
y	4.59183	-2.73690	1.85493
z	8.05654	-6.15578	1.90076
μ [Debye]			9.53319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.68876279	Eh
Final Single Point Energy	-1687.7104221
CPCM Dielectric	-0.04763478	Eh
Nuclear Repulsion	1815.50932936	Eh
Dispersion correction	-0.021659312	Eh

Report data

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