triadimenol_RR_CONF2_octanol

Title:	triadimenol_RR_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466010
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF2_octanol
Cl	-5.650902	0.057052	0.377199
O	2.803214	-0.436088	-1.604440
O	0.025952	-0.703488	-0.865777
N	1.258544	1.075067	-0.042135
N	1.367434	1.791783	1.088663
N	1.453827	3.081656	-0.656860
C	3.384118	-1.451944	0.567744
C	2.308947	-1.151753	-0.500538
C	1.070679	-0.385299	-0.005801
C	2.800712	-2.406820	1.611718
C	4.542504	-2.166336	-0.136521
C	3.923652	-0.201282	1.257592
C	1.302966	1.846114	-1.108103
C	-1.270549	-0.478817	-0.499755
C	1.494654	3.016463	0.697590
C	-2.224640	-0.930261	-1.405958
C	-1.668407	0.144908	0.674974
C	-3.570893	-0.767705	-1.138919
C	-3.022403	0.306950	0.941513
C	-3.964908	-0.147847	0.038604
H	1.915386	-2.127063	-0.816094
H	0.848730	-0.625350	1.036214
H	1.986758	-1.962954	2.188163
H	2.420706	-3.321952	1.151887
H	3.571214	-2.697659	2.327380
H	5.268006	-2.514307	0.600353
H	5.078206	-1.511791	-0.825832
H	4.201949	-3.042290	-0.694638
H	3.189398	0.260350	1.918381
H	4.264587	0.551164	0.543613
H	4.781600	-0.464652	1.879313
H	3.226681	-1.047821	-2.214825
H	1.211454	1.551478	-2.139736
H	1.608125	3.873087	1.340464
H	-1.911388	-1.417160	-2.320791
H	-0.965744	0.514859	1.408864
H	-4.305125	-1.127365	-1.847051
H	-3.325010	0.792473	1.859473
H	1.514571	3.917488	-1.228651

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.731822
O2	H32	0.962347
O2	C8	1.405374
O3	C14	1.365783
O3	C9	1.390057
N4	C13	1.316349
N4	N5	1.343221
N4	C9	1.472848
N5	C15	1.291884
N6	C15	1.356633
N6	C13	1.323988
N6	H39	1.014520
C7	C12	1.526808
C7	C8	1.545100
C7	C11	1.532385
C7	C10	1.530370
C8	H21	1.098042
C8	C9	1.538026
C9	H22	1.092099
C10	H25	1.091070
C10	H23	1.091708
C10	H24	1.092390
C11	H26	1.091064
C11	H27	1.091126
C11	H28	1.093054
C12	H30	1.091869
C12	H31	1.091776
C12	H29	1.090356
C13	H33	1.076778
C14	C16	1.391149
C14	C17	1.388277
C15	H34	1.077018
C16	H35	1.082643
C16	C18	1.382075
C17	H36	1.081293
C17	C19	1.389462
C18	H37	1.081620
C18	C20	1.387816
C19	H38	1.081644
C19	C20	1.382172

Solvation input


CPCM Dielectric	-0.10181371Eh
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	-1319.77683326	Eh
Nuclear Repulsion	1746.75592464	Eh
Electronic Energy	-3066.53275790	Eh
One Electron Energy	-5253.64383414	Eh
Two Electron Energy	2187.11107624	Eh
Potential Energy	-2635.03842749	Eh
Kinetic Energy	1315.26159423	Eh
Virial Ratio	2.00343296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.18823	-36.43654	3.75169
y	-9.77781	13.04679	3.26898
z	3.62163	-5.06756	-1.44593
μ [Debye]			13.17135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77683326	Eh
Dispersion correction	-0.02052223	Eh
Final Single Point Energy	-1319.79735549	Eh
CPCM Dielectric	-0.10181371	Eh
Nuclear Repulsion	1746.75592464	Eh

Report data

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