triadimefon_CONF8_water

Title:	triadimefon_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205795
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_CONF8_water
Cl	5.573945	-0.032660	0.280771
O	-0.156730	-0.659621	-0.761303
O	-2.647512	-0.742379	-1.660744
N	-1.268027	1.236856	0.054690
N	-1.291719	1.963872	1.178973
N	-1.415072	3.290437	-0.624779
C	-3.408429	-1.502588	0.490655
C	-2.461134	-0.829659	-0.473883
C	-1.161300	-0.206384	0.089703
C	-2.675677	-2.689821	1.132751
C	-3.823707	-0.498742	1.573835
C	-4.641692	-2.001020	-0.253870
C	1.157169	-0.465935	-0.439975
C	-1.341238	2.042965	-1.012451
C	2.067096	-0.944039	-1.377823
C	1.607647	0.148221	0.720073
C	-1.385460	3.182530	0.720058
C	3.425070	-0.814018	-1.158405
C	2.973798	0.278655	0.938209
C	3.872456	-0.200295	0.003221
H	-0.987252	-0.479629	1.132566
H	-1.804212	-2.389806	1.715805
H	-3.355628	-3.198652	1.817158
H	-2.351759	-3.414468	0.384841
H	-2.985219	-0.135087	2.168448
H	-4.511618	-0.989765	2.263234
H	-4.340790	0.363127	1.150018
H	-5.319951	-2.486781	0.448242
H	-4.386565	-2.731548	-1.022037
H	-5.188890	-1.186043	-0.728738
H	-1.329244	1.693231	-2.031955
H	1.707068	-1.421411	-2.279779
H	0.934384	0.537117	1.471096
H	-1.429544	4.033165	1.381180
H	4.125572	-1.190093	-1.891025
H	3.322127	0.759079	1.841941

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	1.732109
O2	C9	1.392407
O2	C13	1.366417
O3	C8	1.204572
N4	C9	1.447604
N4	C14	1.339388
N4	N5	1.339076
N5	C17	1.305572
N6	C17	1.349484
N6	C14	1.308406
C7	C10	1.535817
C7	C11	1.534093
C7	C12	1.524365
C7	C8	1.510144
C8	C9	1.547795
C9	H21	1.092025
C10	H23	1.090713
C10	H22	1.090602
C10	H24	1.090599
C11	H27	1.090786
C11	H26	1.090686
C11	H25	1.090354
C12	H30	1.090464
C12	H28	1.090395
C12	H29	1.090340
C13	C15	1.391442
C13	C16	1.387743
C14	H31	1.077890
C15	C18	1.381717
C15	H32	1.082141
C16	C19	1.389592
C16	H33	1.080999
C17	H34	1.078242
C18	C20	1.387871
C18	H35	1.081142
C19	C20	1.382455
C19	H36	1.081144

Solvation input


CPCM Dielectric	-0.02841141Eh
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	-1318.10315773	Eh
Nuclear Repulsion	1679.53490343	Eh
Electronic Energy	-2997.63806117	Eh
One Electron Energy	-5137.60873595	Eh
Two Electron Energy	2139.97067478	Eh
Potential Energy	-2631.91548561	Eh
Kinetic Energy	1313.81232788	Eh
Virial Ratio	2.00326594
Dispersion correction	-0.018339628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.69046	32.80664	-0.88382
y	-11.46635	10.02316	-1.44319
z	6.97243	-5.61547	1.35696
μ [Debye]			5.51358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10315773	Eh
Final Single Point Energy	-1318.12149736
CPCM Dielectric	-0.02841141	Eh
Nuclear Repulsion	1679.53490343	Eh
Dispersion correction	-0.018339628	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License