triadimefon_CONF1_water

Title:	triadimefon_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433064
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_CONF1_water
Cl	5.396195	-0.607589	0.223183
O	-0.394709	-0.378084	-0.635137
O	-3.560556	0.307756	-0.372267
N	-1.307183	1.651621	0.068004
N	-1.187554	2.498261	1.098724
N	-1.538275	3.618848	-0.812822
C	-2.842107	-1.893966	0.245612
C	-2.662852	-0.402208	0.002082
C	-1.276656	0.227769	0.257548
C	-4.279682	-2.142247	0.708492
C	-2.615270	-2.615590	-1.093390
C	-1.875883	-2.435998	1.300330
C	0.946022	-0.374689	-0.370445
C	-1.525411	2.334165	-1.060005
C	1.539669	0.327193	0.669162
C	1.722920	-1.144557	-1.229383
C	-1.331100	3.659045	0.519565
C	2.914824	0.250055	0.849475
C	3.091772	-1.217244	-1.049981
C	3.681732	-0.518320	-0.006349
H	-1.007025	0.058214	1.305243
H	-4.495579	-1.629817	1.647137
H	-5.013092	-1.821798	-0.030137
H	-4.426136	-3.209880	0.875210
H	-3.289235	-2.246130	-1.866913
H	-2.814043	-3.679921	-0.960774
H	-1.593228	-2.513760	-1.454372
H	-0.830090	-2.376948	0.998734
H	-2.090680	-3.491607	1.470333
H	-1.987380	-1.925594	2.258261
H	-1.652004	1.871449	-2.025567
H	0.974716	0.948632	1.349993
H	1.255177	-1.689891	-2.038787
H	-1.279088	4.578760	1.079889
H	3.373070	0.799566	1.659916
H	3.689068	-1.819984	-1.719962

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	1.732062
O2	C13	1.366614
O2	C9	1.393476
O3	C8	1.204184
N4	N5	1.339214
N4	C9	1.436737
N4	C14	1.336373
N5	C17	1.305163
N6	C14	1.308310
N6	C17	1.348997
C7	C8	1.522098
C7	C10	1.530530
C7	C11	1.537896
C7	C12	1.529646
C8	C9	1.543915
C9	H21	1.095041
C10	H24	1.090451
C10	H23	1.089105
C10	H22	1.090986
C11	H27	1.088691
C11	H25	1.090444
C11	H26	1.090825
C12	H30	1.091135
C12	H29	1.090573
C12	H28	1.090014
C13	C15	1.387746
C13	C16	1.390698
C14	H31	1.078166
C15	C18	1.389070
C15	H32	1.081152
C16	C19	1.382470
C16	H33	1.082270
C17	H34	1.078213
C18	H35	1.081095
C18	C20	1.382383
C19	H36	1.081172
C19	C20	1.387701

Solvation input


CPCM Dielectric	-0.02927610Eh
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	-1318.10490484	Eh
Nuclear Repulsion	1684.65297884	Eh
Electronic Energy	-3002.75788368	Eh
One Electron Energy	-5147.50619700	Eh
Two Electron Energy	2144.74831332	Eh
Potential Energy	-2631.92701489	Eh
Kinetic Energy	1313.82211005	Eh
Virial Ratio	2.00325980
Dispersion correction	-0.018644901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.01216	27.07134	0.05918
y	-16.00286	13.71658	-2.28629
z	2.25415	-1.85652	0.39762
μ [Debye]			5.90043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10490484	Eh
Final Single Point Energy	-1318.12354974
CPCM Dielectric	-0.0292761	Eh
Nuclear Repulsion	1684.65297884	Eh
Dispersion correction	-0.018644901	Eh

Report data

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