diclocymet_CONF2_water

Title:	diclocymet_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400065
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_CONF2_water
Cl	1.047622	1.628544	1.377732
Cl	5.272880	0.020354	-1.456845
O	-1.249381	-1.204689	-1.426175
N	-1.132028	-0.450054	0.690597
N	-2.202878	2.909216	0.132769
C	-4.183272	0.069968	-0.398539
C	-2.760067	0.551441	-0.832714
C	-5.196063	1.079484	-0.939065
C	-4.451989	-1.294909	-1.028821
C	-4.319881	-0.025608	1.118517
C	-1.634210	-0.445930	-0.546642
C	-0.041405	-1.326792	1.076417
C	1.275095	-0.924717	0.440382
C	-2.449453	1.863976	-0.283541
C	0.043597	-1.426045	2.593120
C	1.845422	0.342310	0.532254
C	1.988413	-1.885502	-0.270016
C	3.069483	0.644403	-0.045799
C	3.214820	-1.620338	-0.855335
C	3.744895	-0.347633	-0.735092
H	-2.778366	0.674192	-1.919877
H	-5.124451	1.173898	-2.024230
H	-6.209173	0.754096	-0.699147
H	-5.062222	2.071703	-0.504289
H	-3.801560	-2.074021	-0.629516
H	-5.479422	-1.595154	-0.818194
H	-4.329609	-1.270377	-2.112946
H	-3.673479	-0.790948	1.548165
H	-5.346138	-0.293887	1.373269
H	-4.101775	0.923248	1.613400
H	-0.275201	-2.325126	0.701067
H	-1.480467	0.200073	1.379244
H	0.838788	-2.115684	2.870672
H	-0.891436	-1.815142	2.996692
H	0.246789	-0.466553	3.066484
H	1.568758	-2.878861	-0.367112
H	3.486326	1.638111	0.044270
H	3.739356	-2.392621	-1.400326

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	1.733700
Cl2	C20	1.729474
O3	C11	1.223678
N4	C12	1.451546
N4	H32	1.009113
N4	C11	1.335277
N5	C14	1.151799
C6	C10	1.526190
C6	C9	1.527204
C6	C8	1.528737
C6	C7	1.563917
C7	H21	1.094224
C7	C14	1.456304
C7	C11	1.531058
C8	H23	1.090793
C8	H22	1.091616
C8	H24	1.091532
C9	H27	1.091286
C9	H26	1.090931
C9	H25	1.090650
C10	H29	1.090906
C10	H28	1.090036
C10	H30	1.092157
C12	C13	1.516370
C12	H31	1.091888
C12	C15	1.522322
C13	C16	1.392505
C13	C17	1.391616
C15	H33	1.088561
C15	H34	1.090208
C15	H35	1.089030
C16	C18	1.386986
C17	C19	1.384552
C17	H36	1.082728
C18	C20	1.383995
C18	H37	1.081354
C19	H38	1.081006
C19	C20	1.383913

Solvation input


CPCM Dielectric	-0.03665256Eh
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	-1687.68639665	Eh
Nuclear Repulsion	1831.75004707	Eh
Electronic Energy	-3519.43644372	Eh
One Electron Energy	-5952.95178846	Eh
Two Electron Energy	2433.51534474	Eh
Potential Energy	-3370.56087844	Eh
Kinetic Energy	1682.87448179	Eh
Virial Ratio	2.00285934
Dispersion correction	-0.021941973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.80414	43.43136	-1.37278
y	-12.41692	10.65745	-1.75947
z	5.39196	-4.08552	1.30644
μ [Debye]			6.57292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.68639665	Eh
Final Single Point Energy	-1687.70833862
CPCM Dielectric	-0.03665256	Eh
Nuclear Repulsion	1831.75004707	Eh
Dispersion correction	-0.021941973	Eh

Report data

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