diclocymet_CONF4_water

Title:	diclocymet_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400062
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_CONF4_water
Cl	2.031764	-1.466971	2.656771
Cl	5.090138	-0.284855	-1.568288
O	-1.317813	-1.490844	-0.388565
N	-1.249509	0.574594	0.498985
N	-2.460214	2.468272	-2.208697
C	-4.314493	-0.029394	-0.582316
C	-2.900446	0.087693	-1.239249
C	-4.523592	-1.469219	-0.119189
C	-4.475859	0.921770	0.599878
C	-5.351934	0.306594	-1.653225
C	-1.743391	-0.346136	-0.335416
C	-0.141559	0.295201	1.389396
C	1.160448	0.124450	0.633441
C	-2.664745	1.420569	-1.774821
C	-0.025618	1.423668	2.405409
C	2.206761	-0.639796	1.141305
C	1.380585	0.771203	-0.578604
C	3.417008	-0.775705	0.479281
C	2.577364	0.657806	-1.265814
C	3.587970	-0.120431	-0.727009
H	-2.882742	-0.593638	-2.095466
H	-3.843334	-1.752943	0.684125
H	-5.538376	-1.581884	0.264638
H	-4.398337	-2.178403	-0.939408
H	-3.825449	0.660550	1.434405
H	-4.278699	1.960069	0.324812
H	-5.502298	0.874187	0.965484
H	-6.356759	0.166600	-1.252466
H	-5.247230	-0.339866	-2.526411
H	-5.278458	1.342592	-1.988590
H	-0.365842	-0.631024	1.922358
H	-1.627993	1.510900	0.505625
H	0.786488	1.226965	3.102671
H	-0.945844	1.518850	2.982037
H	0.176909	2.374711	1.911166
H	0.594556	1.379452	-1.008443
H	4.207658	-1.381927	0.898995
H	2.713850	1.171011	-2.207564

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	1.735362
Cl2	C20	1.729536
O3	C11	1.222415
N4	C12	1.448601
N4	H32	1.009932
N4	C11	1.337119
N5	C14	1.152286
C6	C8	1.526861
C6	C7	1.563585
C6	C10	1.528404
C6	C9	1.525888
C7	H21	1.094364
C7	C11	1.530979
C7	C14	1.455662
C8	H22	1.090213
C8	H23	1.090781
C8	H24	1.091508
C9	H26	1.092061
C9	H25	1.089819
C9	H27	1.090646
C10	H28	1.090816
C10	H30	1.091403
C10	H29	1.091479
C12	H31	1.091899
C12	C13	1.515205
C12	C15	1.522880
C13	C16	1.391678
C13	C17	1.391331
C15	H35	1.090769
C15	H33	1.088293
C15	H34	1.090126
C16	C18	1.386162
C17	C19	1.384701
C17	H36	1.082853
C18	H37	1.081107
C18	C20	1.383383
C19	H38	1.081157
C19	C20	1.384662

Solvation input


CPCM Dielectric	-0.03714363Eh
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	-1687.68878564	Eh
Nuclear Repulsion	1801.83988827	Eh
Electronic Energy	-3489.52867391	Eh
One Electron Energy	-5892.68029437	Eh
Two Electron Energy	2403.15162046	Eh
Potential Energy	-3370.55536218	Eh
Kinetic Energy	1682.86657654	Eh
Virial Ratio	2.00286547
Dispersion correction	-0.021417785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.43998	46.74034	-1.69964
y	7.99067	-7.16370	0.82697
z	1.68631	-0.48562	1.20068
μ [Debye]			5.69174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.68878564	Eh
Final Single Point Energy	-1687.71020343
CPCM Dielectric	-0.03714363	Eh
Nuclear Repulsion	1801.83988827	Eh
Dispersion correction	-0.021417785	Eh

Report data

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