diclocymet_CONF94_water

Title:	diclocymet_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400048
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_CONF94_water
Cl	0.910064	0.144857	-2.145953
Cl	5.165679	1.513922	0.787169
O	-2.355305	-1.576608	-1.132393
N	-0.908393	-1.050616	0.526176
N	-5.445574	-1.147131	0.362031
C	-3.111897	1.417007	-0.017880
C	-3.095007	-0.037109	0.557911
C	-1.729969	2.042459	0.160513
C	-3.500359	1.433548	-1.493539
C	-4.126737	2.222495	0.793460
C	-2.078803	-0.966786	-0.107526
C	0.213655	-1.859787	0.071158
C	1.474848	-1.040754	0.233707
C	-4.405701	-0.658683	0.440087
C	0.243239	-3.205763	0.779101
C	1.857801	-0.092927	-0.714058
C	2.276805	-1.159988	1.363893
C	2.988305	0.693703	-0.563563
C	3.409778	-0.385155	1.550157
C	3.755085	0.536867	0.578489
H	-2.879581	0.040518	1.628720
H	-1.392106	1.988625	1.197415
H	-0.976400	1.570803	-0.469817
H	-1.769828	3.095925	-0.119843
H	-4.465419	0.957168	-1.670968
H	-3.582687	2.465626	-1.835169
H	-2.758580	0.942944	-2.122578
H	-4.130875	3.259845	0.456972
H	-3.878017	2.217963	1.856178
H	-5.143195	1.841156	0.682916
H	0.062520	-2.053084	-0.990470
H	-0.784392	-0.531157	1.383748
H	1.099822	-3.794384	0.451527
H	-0.660616	-3.761957	0.532986
H	0.286226	-3.106599	1.863263
H	2.018313	-1.877615	2.130291
H	3.262061	1.414060	-1.321871
H	4.009463	-0.503716	2.441560

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	1.733514
Cl2	C20	1.728571
O3	C11	1.224209
N4	H32	1.010269
N4	C12	1.456294
N4	C11	1.333591
N5	C14	1.151525
C6	C9	1.526023
C6	C7	1.564057
C6	C8	1.527331
C6	C10	1.528720
C7	H21	1.095019
C7	C14	1.455388
C7	C11	1.529633
C8	H23	1.089790
C8	H24	1.090862
C8	H22	1.091886
C9	H26	1.090263
C9	H25	1.090761
C9	H27	1.089320
C10	H28	1.090567
C10	H29	1.091445
C10	H30	1.091250
C12	H31	1.089614
C12	C13	1.512562
C12	C15	1.521088
C13	C17	1.390925
C13	C16	1.394018
C15	H34	1.089439
C15	H35	1.089536
C15	H33	1.089731
C16	C18	1.385451
C17	H36	1.081283
C17	C19	1.385167
C18	C20	1.384497
C18	H37	1.081151
C19	C20	1.383293
C19	H38	1.080869

Solvation input


CPCM Dielectric	-0.04791523Eh
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	-1687.68859811	Eh
Nuclear Repulsion	1821.74801793	Eh
Electronic Energy	-3509.43661604	Eh
One Electron Energy	-5931.90442761	Eh
Two Electron Energy	2422.46781157	Eh
Potential Energy	-3370.56876447	Eh
Kinetic Energy	1682.88016636	Eh
Virial Ratio	2.00285726
Dispersion correction	-0.021944887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.42450	31.10064	2.67614
y	1.90755	-0.70274	1.20481
z	7.71542	-5.18342	2.53200
μ [Debye]			9.85232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.68859811	Eh
Final Single Point Energy	-1687.710543
CPCM Dielectric	-0.04791523	Eh
Nuclear Repulsion	1821.74801793	Eh
Dispersion correction	-0.021944887	Eh

Report data

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