triadimefon_CONF3_water

Title:	triadimefon_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205802
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_water
Cl	5.394959	-0.516780	0.744594
O	-0.258874	-0.376613	-0.783342
O	-3.151242	-0.085943	-1.369975
N	-1.369089	1.551640	-0.078075
N	-1.559994	2.324698	0.998125
N	-1.543020	3.558778	-0.875489
C	-2.927726	-1.880476	0.216195
C	-2.532822	-0.591216	-0.468836
C	-1.264028	0.122802	0.045878
C	-1.713915	-2.769188	0.504170
C	-3.584321	-1.461601	1.544236
C	-3.934309	-2.642803	-0.639475
C	1.041074	-0.358639	-0.359774
C	-1.370736	2.298897	-1.186468
C	1.489090	0.314826	0.767591
C	1.932756	-1.075961	-1.149354
C	-1.657054	3.513397	0.467139
C	2.835350	0.261056	1.106374
C	3.272731	-1.123985	-0.813231
C	3.717308	-0.455004	0.318361
H	-1.087417	-0.088609	1.103699
H	-2.052615	-3.670300	1.015523
H	-1.208592	-3.079701	-0.410053
H	-0.979893	-2.299213	1.159529
H	-3.901719	-2.356004	2.081970
H	-4.465477	-0.840240	1.379212
H	-2.902280	-0.917075	2.200184
H	-4.220126	-3.564294	-0.131203
H	-3.512210	-2.917435	-1.607154
H	-4.844504	-2.070184	-0.815783
H	-1.225015	1.904121	-2.178309
H	0.830408	0.894139	1.400156
H	1.576620	-1.599260	-2.026927
H	-1.811164	4.390321	1.075229
H	3.180466	0.786855	1.985552
H	3.960291	-1.685368	-1.430454

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	1.732052
O2	C9	1.395477
O2	C13	1.367332
O3	C8	1.204075
N4	C9	1.438047
N4	N5	1.338757
N4	C14	1.336761
N5	C17	1.305516
N6	C17	1.348226
N6	C14	1.309080
C7	C11	1.539567
C7	C10	1.531690
C7	C12	1.525294
C7	C8	1.512418
C8	C9	1.544212
C9	H21	1.093102
C10	H24	1.090486
C10	H22	1.090047
C10	H23	1.089758
C11	H27	1.091767
C11	H25	1.090805
C11	H26	1.090760
C12	H29	1.090868
C12	H28	1.090494
C12	H30	1.089694
C13	C16	1.390354
C13	C15	1.387525
C14	H31	1.077419
C15	C18	1.389274
C15	H32	1.081482
C16	C19	1.382323
C16	H33	1.082039
C17	H34	1.078202
C18	C20	1.382590
C18	H35	1.080983
C19	C20	1.387690
C19	H36	1.081135

Solvation input


CPCM Dielectric	-0.02787536Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1318.10439492	Eh
Nuclear Repulsion	1681.52451164	Eh
Electronic Energy	-2999.62890656	Eh
One Electron Energy	-5141.37783454	Eh
Two Electron Energy	2141.74892798	Eh
Potential Energy	-2631.93222833	Eh
Kinetic Energy	1313.82783341	Eh
Virial Ratio	2.00325504
Dispersion correction	-0.018499693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.33614	28.21866	-0.11748
y	-14.90329	12.82586	-2.07743
z	3.39638	-2.43095	0.96543
μ [Debye]			5.83040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10439492	Eh
Final Single Point Energy	-1318.12289461
CPCM Dielectric	-0.02787536	Eh
Nuclear Repulsion	1681.52451164	Eh
Dispersion correction	-0.018499693	Eh

Report data

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