triadimefon_CONF10_octanol

Title:	triadimefon_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433067
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF10_octanol
Cl	5.678883	0.054274	0.126556
O	-0.048874	-0.697689	-0.834811
O	-2.350586	-1.474026	-1.571834
N	-1.252358	1.022986	0.190564
N	-1.206753	1.657423	1.366861
N	-1.616097	3.101862	-0.292301
C	-3.547855	-1.162760	0.478540
C	-2.334395	-1.074426	-0.438549
C	-1.041631	-0.407061	0.084933
C	-4.328854	-2.429739	0.119408
C	-3.170925	-1.204627	1.960088
C	-4.432615	0.065873	0.205181
C	1.259957	-0.482414	-0.526985
C	-1.497059	1.900126	-0.794065
C	2.164281	-0.859804	-1.515599
C	1.719461	0.065481	0.663182
C	-1.433800	2.899590	1.029962
C	3.521773	-0.697439	-1.317741
C	3.085660	0.225815	0.860720
C	3.977572	-0.153470	-0.124889
H	-0.804518	-0.767471	1.089809
H	-4.685871	-2.418929	-0.909817
H	-3.726070	-3.328840	0.258848
H	-5.200673	-2.514860	0.769371
H	-2.510178	-2.041951	2.193135
H	-4.075855	-1.333428	2.555474
H	-2.696213	-0.286340	2.307603
H	-3.967547	1.000498	0.520990
H	-5.363772	-0.031226	0.766246
H	-4.691023	0.151448	-0.851241
H	-1.573637	1.624694	-1.834679
H	1.797876	-1.285245	-2.441108
H	1.052509	0.384268	1.452516
H	-1.466127	3.691872	1.761210
H	4.216312	-0.995326	-2.091318
H	3.439478	0.653336	1.788920

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	C20	1.732294
O2	C13	1.361668
O2	C9	1.384182
O3	C8	1.201781
N4	N5	1.337260
N4	C9	1.449344
N4	C14	1.341174
N5	C17	1.306916
N6	C14	1.307710
N6	C17	1.350009
C7	C8	1.523595
C7	C11	1.529318
C7	C10	1.531069
C7	C12	1.538527
C8	C9	1.546172
C9	H21	1.093569
C10	H23	1.091409
C10	H22	1.089441
C10	H24	1.090764
C11	H25	1.091792
C11	H26	1.090859
C11	H27	1.090582
C12	H28	1.090664
C12	H29	1.091456
C12	H30	1.090929
C13	C15	1.391971
C13	C16	1.388463
C14	H31	1.079168
C15	C18	1.381410
C15	H32	1.082506
C16	C19	1.389686
C16	H33	1.081433
C17	H34	1.078647
C18	C20	1.388002
C18	H35	1.081454
C19	C20	1.382313
C19	H36	1.081442

Solvation input


CPCM Dielectric	-0.02466282Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1318.11012405	Eh
Nuclear Repulsion	1683.37395860	Eh
Electronic Energy	-3001.48408265	Eh
One Electron Energy	-5145.19204831	Eh
Two Electron Energy	2143.70796566	Eh
Potential Energy	-2631.91348018	Eh
Kinetic Energy	1313.80335613	Eh
Virial Ratio	2.00327809
Dispersion correction	-0.018890844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.18627	35.09562	-1.09065
y	-7.14441	6.42972	-0.71468
z	6.71587	-5.63345	1.08242
μ [Debye]			4.30752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.11012405	Eh
Final Single Point Energy	-1318.12901489
CPCM Dielectric	-0.02466282	Eh
Nuclear Repulsion	1683.3739586	Eh
Dispersion correction	-0.018890844	Eh

Report data

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