triadimefon_CONF23_water

Title:	triadimefon_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466986
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF23_water
Cl	-5.281288	-0.740950	0.507982
O	0.274427	0.581607	-0.821149
O	3.228548	0.322725	-1.178644
N	1.395671	-1.170068	0.234589
N	1.749165	-1.989280	-0.765797
N	1.045604	-3.232027	0.881057
C	2.873728	2.327679	0.099715
C	2.543949	0.942470	-0.403565
C	1.255009	0.277141	0.119205
C	3.437620	2.144231	1.520082
C	3.930150	2.966361	-0.795905
C	1.632511	3.222923	0.152076
C	-1.025163	0.267140	-0.466273
C	0.948822	-1.957843	1.207678
C	-1.640655	0.877167	0.615964
C	-1.703910	-0.652549	-1.247379
C	1.544170	-3.220267	-0.347927
C	-2.955685	0.562642	0.918665
C	-3.023207	-0.961524	-0.951896
C	-3.636677	-0.353323	0.131273
H	1.007928	0.605732	1.131565
H	2.714676	1.694084	2.201940
H	4.337568	1.528478	1.519191
H	3.699426	3.124147	1.921198
H	4.858000	2.395326	-0.816122
H	4.164707	3.961192	-0.416273
H	3.574383	3.079807	-1.820838
H	0.866355	2.854605	0.835322
H	1.183721	3.356121	-0.832382
H	1.931619	4.206622	0.515280
H	0.569021	-1.560923	2.136113
H	-1.112963	1.603453	1.221661
H	-1.214322	-1.120956	-2.091080
H	1.771135	-4.080039	-0.957443
H	-3.441241	1.038094	1.759637
H	-3.558444	-1.675255	-1.562784
H	2.159034	-1.642308	-1.629346

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	1.731158
O2	C9	1.392302
O2	C13	1.383387
O3	C8	1.205615
N4	C9	1.458600
N4	N5	1.340462
N4	C14	1.329348
N5	H37	1.016907
N5	C17	1.316042
N6	C14	1.318936
N6	C17	1.326314
C7	C10	1.539178
C7	C12	1.531282
C7	C11	1.525148
C7	C8	1.510248
C8	C9	1.541855
C9	H21	1.092654
C10	H24	1.090721
C10	H22	1.090968
C10	H23	1.090440
C11	H26	1.090333
C11	H27	1.090838
C11	H25	1.089677
C12	H30	1.090434
C12	H28	1.090632
C12	H29	1.090097
C13	C15	1.386434
C13	C16	1.384432
C14	H31	1.078789
C15	C18	1.385589
C15	H32	1.082968
C16	H33	1.082097
C16	C19	1.386838
C17	H34	1.078068
C18	H35	1.081228
C18	C20	1.386625
C19	C20	1.385463
C19	H36	1.081238

Solvation input


CPCM Dielectric	-0.12084147Eh
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	-1318.54435605	Eh
Nuclear Repulsion	1715.07114210	Eh
Electronic Energy	-3033.61549815	Eh
One Electron Energy	-5186.39408643	Eh
Two Electron Energy	2152.77858828	Eh
Potential Energy	-2632.65324313	Eh
Kinetic Energy	1314.10888708	Eh
Virial Ratio	2.00337527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.15023	-26.18236	2.96787
y	19.36336	-20.35112	-0.98776
z	2.17963	-1.71696	0.46267
μ [Debye]			8.03707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54435605	Eh
Dispersion correction	-0.01965626	Eh
Final Single Point Energy	-1318.56401231	Eh
CPCM Dielectric	-0.12084147	Eh
Nuclear Repulsion	1715.0711421	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License