triadimefon_CONF16_octanol

Title:	triadimefon_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465943
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_CONF16_octanol
Cl	5.507549	0.348980	-0.221648
O	-0.283104	-0.418558	-0.688707
O	-3.223512	-0.336253	-0.903701
N	-1.449509	1.339456	0.293670
N	-1.674364	2.051014	-0.815544
N	-1.840555	3.405269	0.877696
C	-2.729010	-2.210996	0.526788
C	-2.488238	-0.863383	-0.111977
C	-1.200710	-0.101981	0.290968
C	-3.837945	-2.945043	-0.219977
C	-1.452931	-3.059065	0.531421
C	-3.173261	-1.936790	1.974175
C	1.059439	-0.199740	-0.494978
C	-1.560108	2.189927	1.307465
C	1.861758	-0.501037	-1.587841
C	1.618732	0.278816	0.678988
C	-1.901000	3.294403	-0.440908
C	3.231363	-0.331553	-1.507046
C	2.995572	0.447163	0.757990
C	3.793149	0.141325	-0.329405
H	-0.881324	-0.343994	1.307574
H	-4.779454	-2.396012	-0.207081
H	-3.569213	-3.135416	-1.260086
H	-4.015525	-3.910294	0.255634
H	-0.643206	-2.616316	1.113946
H	-1.086145	-3.251678	-0.477346
H	-1.676637	-4.022940	0.990277
H	-4.081142	-1.333124	2.011160
H	-2.404960	-1.435439	2.565202
H	-3.385787	-2.888691	2.463075
H	-1.427071	1.882258	2.333549
H	1.415366	-0.870516	-2.502277
H	1.030506	0.526727	1.551999
H	-2.103842	4.085181	-1.145430
H	3.851763	-0.569345	-2.360454
H	3.430606	0.818353	1.675932
H	-1.644129	1.641292	-1.745808

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	1.730289
O2	C9	1.379125
O2	C13	1.373985
O3	C8	1.202215
N4	C9	1.462754
N4	C14	1.327898
N4	N5	1.336873
N5	C17	1.318231
N5	H37	1.016945
N6	C17	1.324636
N6	C14	1.319245
C7	C11	1.532195
C7	C12	1.538661
C7	C10	1.525195
C7	C8	1.510646
C8	C9	1.549137
C9	H21	1.092733
C10	H23	1.091002
C10	H22	1.089973
C10	H24	1.090619
C11	H25	1.091337
C11	H26	1.090524
C11	H27	1.090710
C12	H28	1.090884
C12	H29	1.091308
C12	H30	1.091011
C13	C15	1.388829
C13	C16	1.385648
C14	H31	1.079448
C15	C18	1.382415
C15	H32	1.082577
C16	C19	1.389342
C16	H33	1.081489
C17	H34	1.078344
C18	H35	1.081548
C18	C20	1.387824
C19	H36	1.081505
C19	C20	1.382785

Solvation input


CPCM Dielectric	-0.11029212Eh
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	-1318.54703751	Eh
Nuclear Repulsion	1701.35455310	Eh
Electronic Energy	-3019.90159062	Eh
One Electron Energy	-5159.13751001	Eh
Two Electron Energy	2139.23591939	Eh
Potential Energy	-2632.64780359	Eh
Kinetic Energy	1314.10076607	Eh
Virial Ratio	2.00338351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.18451	25.44142	-2.74309
y	-17.55224	18.80556	1.25332
z	6.69837	-6.12936	0.56901
μ [Debye]			7.80093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54703751	Eh
Dispersion correction	-0.01904891	Eh
Final Single Point Energy	-1318.56608643	Eh
CPCM Dielectric	-0.11029212	Eh
Nuclear Repulsion	1701.3545531	Eh

Report data

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