diclocymet_CONF5_water

Title:	diclocymet_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400059
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_CONF5_water
Cl	1.027633	1.668458	1.334903
Cl	5.270564	0.012973	-1.448100
O	-1.170563	-1.102669	-1.417731
N	-1.132057	-0.441756	0.733512
N	-2.338735	2.849034	0.430267
C	-4.173017	0.015359	-0.485648
C	-2.746785	0.581322	-0.789712
C	-5.192693	1.032995	-0.995412
C	-4.360242	-1.296578	-1.243441
C	-4.385451	-0.216957	1.007118
C	-1.602621	-0.398038	-0.514826
C	-0.032390	-1.306912	1.120394
C	1.280226	-0.908589	0.474986
C	-2.525625	1.847683	-0.106652
C	0.064901	-1.379124	2.637835
C	1.838631	0.365584	0.528682
C	2.005840	-1.885608	-0.199876
C	3.061017	0.660696	-0.057195
C	3.230884	-1.628144	-0.790556
C	3.747226	-0.346471	-0.712812
H	-2.703967	0.797248	-1.861261
H	-5.124398	1.986712	-0.468480
H	-5.063725	1.226463	-2.062110
H	-6.203556	0.651003	-0.845433
H	-3.710899	-2.090891	-0.873147
H	-5.388923	-1.638880	-1.119137
H	-4.178856	-1.176282	-2.312831
H	-5.412439	-0.541549	1.181878
H	-4.230620	0.691728	1.593085
H	-3.731390	-0.993461	1.404694
H	-0.261576	-2.312967	0.762271
H	-1.519720	0.167882	1.438385
H	0.286085	-0.412902	3.089203
H	0.853573	-2.074013	2.920860
H	-0.871043	-1.747294	3.058678
H	1.595608	-2.885471	-0.264869
H	3.467889	1.660845	0.001220
H	3.763893	-2.413479	-1.307820

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	1.733549
Cl2	C20	1.729279
O3	C11	1.224098
N4	C12	1.451702
N4	H32	1.009350
N4	C11	1.334799
N5	C14	1.151483
C6	C10	1.525598
C6	C9	1.526592
C6	C7	1.564259
C6	C8	1.528130
C7	C14	1.455731
C7	H21	1.093926
C7	C11	1.530954
C8	H23	1.091745
C8	H24	1.090988
C8	H22	1.091741
C9	H27	1.091314
C9	H26	1.091241
C9	H25	1.090732
C10	H28	1.091149
C10	H30	1.090331
C10	H29	1.092263
C12	C13	1.515973
C12	H31	1.092211
C12	C15	1.522270
C13	C16	1.392198
C13	C17	1.391589
C15	H34	1.088567
C15	H35	1.090252
C15	H33	1.089147
C16	C18	1.387289
C17	C19	1.384169
C17	H36	1.082701
C18	C20	1.383872
C18	H37	1.081321
C19	H38	1.080931
C19	C20	1.383958

Solvation input


CPCM Dielectric	-0.03671794Eh
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	-1687.68644509	Eh
Nuclear Repulsion	1832.96745247	Eh
Electronic Energy	-3520.65389756	Eh
One Electron Energy	-5955.45881470	Eh
Two Electron Energy	2434.80491715	Eh
Potential Energy	-3370.56578718	Eh
Kinetic Energy	1682.87934210	Eh
Virial Ratio	2.00285648
Dispersion correction	-0.021969470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.53042	43.19141	-1.33900
y	-12.95516	11.15671	-1.79846
z	4.54757	-3.38058	1.16698
μ [Debye]			6.42489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.68644509	Eh
Final Single Point Energy	-1687.70841456
CPCM Dielectric	-0.03671794	Eh
Nuclear Repulsion	1832.96745247	Eh
Dispersion correction	-0.021969470	Eh

Report data

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