triadimefon_CONF3_octanol

Title:	triadimefon_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205816
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_CONF3_octanol
Cl	5.420096	-0.458665	0.610207
O	-0.281290	-0.416138	-0.731615
O	-3.207474	-0.023714	-1.257927
N	-1.337879	1.552485	-0.050207
N	-1.458620	2.337594	1.026645
N	-1.494016	3.556796	-0.850330
C	-2.941630	-1.887533	0.231926
C	-2.554183	-0.568062	-0.407762
C	-1.267107	0.123085	0.092234
C	-1.732193	-2.740426	0.622542
C	-3.725236	-1.502219	1.500834
C	-3.842808	-2.677751	-0.714105
C	1.027849	-0.373524	-0.350827
C	-1.367529	2.292847	-1.165750
C	1.506736	0.335706	0.741574
C	1.901339	-1.104428	-1.148678
C	-1.550353	3.528129	0.497912
C	2.864401	0.303793	1.035854
C	3.252032	-1.130649	-0.856673
C	3.727870	-0.425607	0.239715
H	-1.092958	-0.073202	1.154514
H	-2.087750	-3.661680	1.086521
H	-1.127415	-3.022522	-0.239334
H	-1.082737	-2.259148	1.355378
H	-4.032459	-2.409624	2.023368
H	-4.624395	-0.932366	1.262674
H	-3.128511	-0.914012	2.201693
H	-4.154074	-3.606681	-0.233715
H	-3.320366	-2.943981	-1.634833
H	-4.745090	-2.129891	-0.984096
H	-1.278595	1.884926	-2.159567
H	0.864378	0.928760	1.378668
H	1.522808	-1.655397	-2.000019
H	-1.655559	4.413291	1.105603
H	3.232586	0.858246	1.888045
H	3.923662	-1.702861	-1.481899

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	1.732624
O2	C9	1.393314
O2	C13	1.364060
O3	C8	1.202449
N4	C9	1.438222
N4	C14	1.339198
N4	N5	1.338127
N5	C17	1.305889
N6	C17	1.349723
N6	C14	1.308838
C7	C11	1.540335
C7	C10	1.530603
C7	C12	1.526938
C7	C8	1.516680
C8	C9	1.544100
C9	H21	1.094210
C10	H24	1.091087
C10	H22	1.091057
C10	H23	1.090030
C11	H27	1.092370
C11	H25	1.091243
C11	H26	1.090843
C12	H29	1.091588
C12	H28	1.091133
C12	H30	1.089568
C13	C16	1.390601
C13	C15	1.387689
C14	H31	1.077952
C15	C18	1.389559
C15	H32	1.081770
C16	C19	1.382145
C16	H33	1.082420
C17	H34	1.078827
C18	C20	1.382549
C18	H35	1.081299
C19	C20	1.387650
C19	H36	1.081398

Solvation input


CPCM Dielectric	-0.02398869Eh
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	-1318.11244684	Eh
Nuclear Repulsion	1681.20599496	Eh
Electronic Energy	-2999.31844180	Eh
One Electron Energy	-5140.75231008	Eh
Two Electron Energy	2141.43386828	Eh
Potential Energy	-2631.91958016	Eh
Kinetic Energy	1313.80713332	Eh
Virial Ratio	2.00327698
Dispersion correction	-0.018473980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.57913	28.38642	-0.19271
y	-15.21515	13.18909	-2.02606
z	3.57582	-2.71782	0.85800
μ [Debye]			5.61400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.11244684	Eh
Final Single Point Energy	-1318.13092082
CPCM Dielectric	-0.02398869	Eh
Nuclear Repulsion	1681.20599496	Eh
Dispersion correction	-0.018473980	Eh

Report data

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