triadimefon_CONF9_octanol

Title:	triadimefon_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205810
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_CONF9_octanol
Cl	5.584738	0.021657	0.274689
O	-0.135446	-0.686072	-0.769428
O	-2.615090	-0.807186	-1.681977
N	-1.265558	1.198266	0.059504
N	-1.255015	1.899219	1.199112
N	-1.456840	3.263232	-0.562612
C	-3.423321	-1.485562	0.478958
C	-2.444717	-0.865195	-0.492424
C	-1.145213	-0.245711	0.075139
C	-2.729834	-2.658644	1.185941
C	-3.841481	-0.429537	1.511192
C	-4.650606	-1.989069	-0.272446
C	1.172172	-0.479332	-0.445715
C	-1.387478	2.027513	-0.987479
C	2.091630	-0.988864	-1.358087
C	1.614798	0.182091	0.692185
C	-1.376518	3.129176	0.778354
C	3.447622	-0.839350	-1.138246
C	2.978795	0.332069	0.910286
C	3.886237	-0.175017	-0.001130
H	-0.974538	-0.523601	1.118023
H	-3.445433	-3.152375	1.845561
H	-2.366341	-3.403045	0.475633
H	-1.890024	-2.345573	1.808096
H	-4.327699	0.427008	1.041087
H	-3.008785	-0.059456	2.110598
H	-4.556597	-0.875199	2.204588
H	-5.357818	-2.426477	0.433689
H	-4.396304	-2.759600	-1.001271
H	-5.167422	-1.185115	-0.797847
H	-1.411544	1.695803	-2.013439
H	1.741302	-1.505497	-2.242502
H	0.938109	0.599025	1.425360
H	-1.402744	3.963995	1.461068
H	4.154232	-1.239545	-1.852601
H	3.317737	0.852573	1.795585

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	1.731953
O2	C9	1.388107
O2	C13	1.362863
O3	C8	1.203091
N4	C9	1.449068
N4	C14	1.341152
N4	N5	1.337966
N5	C17	1.305601
N6	C17	1.350042
N6	C14	1.308558
C7	C10	1.535210
C7	C11	1.534781
C7	C12	1.524584
C7	C8	1.511987
C8	C9	1.547449
C9	H21	1.092685
C10	H22	1.091307
C10	H23	1.091237
C10	H24	1.091041
C11	H25	1.091364
C11	H27	1.091239
C11	H26	1.090702
C12	H28	1.090918
C12	H29	1.090676
C12	H30	1.090636
C13	C15	1.391923
C13	C16	1.388602
C14	H31	1.078520
C15	C18	1.381810
C15	H32	1.082511
C16	C19	1.389442
C16	H33	1.081336
C17	H34	1.078753
C18	C20	1.388076
C18	H35	1.081553
C19	C20	1.382486
C19	H36	1.081462

Solvation input


CPCM Dielectric	-0.02382133Eh
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	-1318.11152655	Eh
Nuclear Repulsion	1680.41791171	Eh
Electronic Energy	-2998.52943826	Eh
One Electron Energy	-5139.33333347	Eh
Two Electron Energy	2140.80389521	Eh
Potential Energy	-2631.91744423	Eh
Kinetic Energy	1313.80591769	Eh
Virial Ratio	2.00327720
Dispersion correction	-0.018404830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.97830	33.05428	-0.92402
y	-11.21823	9.87878	-1.33945
z	6.95604	-5.72546	1.23058
μ [Debye]			5.18568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.11152655	Eh
Final Single Point Energy	-1318.12993138
CPCM Dielectric	-0.02382133	Eh
Nuclear Repulsion	1680.41791171	Eh
Dispersion correction	-0.018404830	Eh

Report data

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