triadimefon_CONF5_octanol

Title:	triadimefon_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205814
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF5_octanol
Cl	5.553808	-0.090877	0.254415
O	-0.191109	-0.647860	-0.748141
O	-2.765480	-0.596853	-1.592512
N	-1.266816	1.293445	0.017122
N	-1.315116	2.027508	1.134353
N	-1.403353	3.337720	-0.677405
C	-3.331072	-1.575605	0.532529
C	-2.488192	-0.780482	-0.435807
C	-1.178774	-0.147832	0.091855
C	-2.478794	-2.706078	1.125346
C	-3.796144	-0.625247	1.646243
C	-4.539424	-2.162930	-0.187665
C	1.125441	-0.473791	-0.436227
C	-1.322539	2.088920	-1.059995
C	1.592708	0.225604	0.668284
C	2.023303	-1.058434	-1.323886
C	-1.399732	3.244585	0.668958
C	2.961741	0.338146	0.877921
C	3.384364	-0.944921	-1.112861
C	3.848424	-0.242769	-0.009311
H	-0.995908	-0.384271	1.142045
H	-3.100741	-3.318925	1.780252
H	-2.074242	-3.358974	0.349577
H	-1.646262	-2.345425	1.731958
H	-4.410600	-1.179967	2.357348
H	-4.402376	0.192019	1.251598
H	-2.972614	-0.188229	2.213800
H	-4.246736	-2.851316	-0.982082
H	-5.171837	-1.390864	-0.627757
H	-5.151917	-2.722739	0.520688
H	-1.290135	1.727344	-2.075535
H	0.932493	0.701173	1.380838
H	1.652207	-1.604145	-2.182239
H	-1.456469	4.100833	1.323257
H	3.320978	0.887550	1.737474
H	4.074938	-1.402925	-1.808007

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	1.732327
O2	C9	1.389641
O2	C13	1.364146
O3	C8	1.203567
N4	C9	1.445896
N4	C14	1.340174
N4	N5	1.337680
N5	C17	1.305768
N6	C17	1.349585
N6	C14	1.308590
C7	C11	1.536174
C7	C10	1.534855
C7	C12	1.524383
C7	C8	1.510080
C8	C9	1.547013
C9	H21	1.091899
C10	H23	1.091674
C10	H22	1.091468
C10	H24	1.091402
C11	H27	1.091470
C11	H26	1.091415
C11	H25	1.091302
C12	H28	1.091164
C12	H30	1.091008
C12	H29	1.090740
C13	C16	1.391367
C13	C15	1.388321
C14	H31	1.078475
C15	C18	1.389556
C15	H32	1.081565
C16	C19	1.381993
C16	H33	1.082720
C17	H34	1.079114
C18	C20	1.382335
C18	H35	1.081539
C19	C20	1.387873
C19	H36	1.081614

Solvation input


CPCM Dielectric	-0.02370330Eh
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	-1318.11171648	Eh
Nuclear Repulsion	1679.76852941	Eh
Electronic Energy	-2997.88024589	Eh
One Electron Energy	-5138.01952193	Eh
Two Electron Energy	2140.13927603	Eh
Potential Energy	-2631.91711923	Eh
Kinetic Energy	1313.80540275	Eh
Virial Ratio	2.00327774
Dispersion correction	-0.018333161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.76456	32.01451	-0.75005
y	-12.13895	10.62009	-1.51886
z	7.28734	-6.05373	1.23361
μ [Debye]			5.32644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.11171648	Eh
Final Single Point Energy	-1318.13004964
CPCM Dielectric	-0.0237033	Eh
Nuclear Repulsion	1679.76852941	Eh
Dispersion correction	-0.018333161	Eh

Report data

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