diclocymet_CONF91_octanol

Title:	diclocymet_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400071
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_octanol
Cl	0.915575	-0.172000	-2.147491
Cl	5.430470	1.343820	0.278491
O	-2.421077	-1.708481	-0.618111
N	-0.846361	-0.721274	0.668607
N	-5.291249	-1.028101	1.269181
C	-3.348400	1.372817	-0.348908
C	-3.079316	0.211601	0.662622
C	-2.022617	2.055363	-0.673940
C	-4.002665	0.871435	-1.633171
C	-4.272970	2.379769	0.334914
C	-2.081099	-0.838583	0.167354
C	0.213765	-1.689458	0.419747
C	1.532674	-0.950298	0.382047
C	-4.313597	-0.487244	0.997033
C	0.156632	-2.825804	1.430677
C	1.922046	-0.216632	-0.738440
C	2.399025	-0.943555	1.470068
C	3.113197	0.488869	-0.785899
C	3.596967	-0.247044	1.457065
C	3.941860	0.466524	0.323230
H	-2.716417	0.666397	1.590321
H	-1.502411	2.384827	0.228188
H	-1.348247	1.408363	-1.235088
H	-2.205427	2.938741	-1.287963
H	-4.956575	0.375173	-1.443130
H	-4.206576	1.718915	-2.290272
H	-3.366785	0.179812	-2.184931
H	-4.455534	3.227194	-0.327893
H	-3.832197	2.768511	1.255449
H	-5.244782	1.948551	0.582924
H	0.034456	-2.118555	-0.566700
H	-0.671070	-0.018314	1.372074
H	0.968686	-3.535160	1.269043
H	-0.782803	-3.365706	1.312835
H	0.205700	-2.470502	2.460309
H	2.142745	-1.499016	2.361999
H	3.388547	1.042851	-1.672763
H	4.245823	-0.265811	2.321849

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	1.732166
Cl2	C20	1.728470
O3	C11	1.220354
N4	C12	1.457113
N4	H32	1.009824
N4	C11	1.337757
N5	C14	1.149954
C6	C8	1.526177
C6	C10	1.528527
C6	C9	1.526033
C6	C7	1.563337
C7	C11	1.531213
C7	H21	1.095062
C7	C14	1.457280
C8	H23	1.090078
C8	H24	1.091238
C8	H22	1.092243
C9	H27	1.089553
C9	H25	1.091941
C9	H26	1.091597
C10	H28	1.091225
C10	H29	1.092147
C10	H30	1.091731
C12	H31	1.090575
C12	C13	1.512382
C12	C15	1.522014
C13	C17	1.390827
C13	C16	1.394764
C15	H34	1.089917
C15	H35	1.090316
C15	H33	1.090295
C16	C18	1.385216
C17	H36	1.081553
C17	C19	1.385771
C18	H37	1.081315
C18	C20	1.384684
C19	H38	1.081304
C19	C20	1.383370

Solvation input


CPCM Dielectric	-0.03784512Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1687.69731156	Eh
Nuclear Repulsion	1808.33349136	Eh
Electronic Energy	-3496.03080293	Eh
One Electron Energy	-5905.16505494	Eh
Two Electron Energy	2409.13425201	Eh
Potential Energy	-3370.56902197	Eh
Kinetic Energy	1682.87171041	Eh
Virial Ratio	2.00286748
Dispersion correction	-0.021453977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.42322	33.91302	2.48980
y	3.85866	-2.17762	1.68104
z	6.18925	-4.72140	1.46785
μ [Debye]			8.49873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69731156	Eh
Final Single Point Energy	-1687.71876554
CPCM Dielectric	-0.03784512	Eh
Nuclear Repulsion	1808.33349136	Eh
Dispersion correction	-0.021453977	Eh

Report data

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