triadimefon_CONF2_water

Title:	triadimefon_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433061
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF2_water
Cl	5.429342	-0.492512	0.490337
O	-0.285960	-0.379943	-0.797915
O	-3.205812	-0.015876	-1.252968
N	-1.338396	1.544280	0.002885
N	-1.449160	2.290118	1.110228
N	-1.520222	3.576668	-0.726019
C	-2.949799	-1.864587	0.264968
C	-2.557482	-0.563097	-0.398675
C	-1.252396	0.110370	0.081113
C	-3.499024	-1.481826	1.651450
C	-4.038188	-2.560133	-0.545986
C	-1.747265	-2.798565	0.430567
C	1.030768	-0.360433	-0.428351
C	-1.389190	2.323395	-1.081882
C	1.518575	0.285567	0.698874
C	1.896853	-1.045640	-1.273046
C	-1.555788	3.495225	0.619251
C	2.878067	0.239583	0.979851
C	3.250242	-1.086891	-0.993445
C	3.734695	-0.442850	0.136283
H	-1.038834	-0.135280	1.124754
H	-2.755821	-0.986761	2.278985
H	-4.368560	-0.827954	1.574599
H	-3.807991	-2.387815	2.174560
H	-4.928262	-1.942672	-0.658434
H	-4.337270	-3.477817	-0.040273
H	-3.686094	-2.832386	-1.541217
H	-1.294589	-3.056894	-0.526696
H	-2.083912	-3.725156	0.895856
H	-0.971134	-2.389256	1.078378
H	-1.309941	1.955551	-2.091671
H	0.881844	0.839176	1.374995
H	1.511215	-1.549388	-2.149673
H	-1.655890	4.356722	1.260029
H	3.252919	0.745574	1.858494
H	3.917329	-1.623892	-1.653438

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	1.731949
O2	C13	1.367747
O2	C9	1.395384
O3	C8	1.203993
N4	C9	1.438615
N4	C14	1.336533
N4	N5	1.339683
N5	C17	1.305646
N6	C17	1.348202
N6	C14	1.309390
C7	C10	1.539638
C7	C12	1.531609
C7	C11	1.525130
C7	C8	1.512683
C8	C9	1.544993
C9	H21	1.093224
C10	H22	1.091440
C10	H24	1.090835
C10	H23	1.090664
C11	H27	1.090219
C11	H25	1.089098
C11	H26	1.089651
C12	H29	1.090136
C12	H28	1.089955
C12	H30	1.090675
C13	C15	1.387771
C13	C16	1.390367
C14	H31	1.077619
C15	C18	1.388986
C15	H32	1.081226
C16	C19	1.382585
C16	H33	1.082106
C17	H34	1.078329
C18	H35	1.080997
C18	C20	1.382437
C19	H36	1.081187
C19	C20	1.387721

Solvation input


CPCM Dielectric	-0.02774043Eh
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	-1318.10442465	Eh
Nuclear Repulsion	1681.84254975	Eh
Electronic Energy	-2999.94697439	Eh
One Electron Energy	-5142.02870265	Eh
Two Electron Energy	2142.08172825	Eh
Potential Energy	-2631.93048629	Eh
Kinetic Energy	1313.82606164	Eh
Virial Ratio	2.00325642
Dispersion correction	-0.018479222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.50580	28.37122	-0.13458
y	-14.99832	12.87922	-2.11910
z	4.12104	-3.22455	0.89650
μ [Debye]			5.85849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10442465	Eh
Final Single Point Energy	-1318.12290387
CPCM Dielectric	-0.02774043	Eh
Nuclear Repulsion	1681.84254975	Eh
Dispersion correction	-0.018479222	Eh

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