triadimenol_RS_CONF31_octanol

Title:	triadimenol_RS_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205691
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF31_octanol
Cl	-5.634087	0.181399	0.305412
O	2.006913	-2.416957	-0.758132
O	0.049185	-0.703505	-0.804263
N	1.228305	1.071795	0.095126
N	1.513128	1.765028	-1.010211
N	1.208128	3.145728	0.726015
C	3.602978	-1.083126	0.390139
C	2.350563	-1.076861	-0.515820
C	1.103075	-0.365507	0.058448
C	3.349118	-1.832058	1.700250
C	4.721401	-1.792763	-0.382880
C	4.092063	0.332649	0.706670
C	1.040509	1.910619	1.121825
C	-1.242759	-0.465629	-0.465643
C	1.491554	3.000323	-0.585872
C	-2.165278	-0.599242	-1.500454
C	-1.683501	-0.132687	0.809104
C	-3.513911	-0.407746	-1.266313
C	-3.038099	0.067099	1.042419
C	-3.945480	-0.069564	0.008494
H	2.613838	-0.562650	-1.451434
H	0.911830	-0.701094	1.081859
H	4.262442	-1.856591	2.297854
H	2.586792	-1.352745	2.318512
H	3.042720	-2.865043	1.534829
H	5.641379	-1.791402	0.205035
H	4.938638	-1.284658	-1.325943
H	4.480665	-2.830628	-0.609993
H	4.180850	0.950212	-0.189398
H	5.084065	0.281090	1.160005
H	3.458600	0.856860	1.421333
H	1.382383	-2.455197	-1.489029
H	0.805246	1.580007	2.122042
H	1.685177	3.831930	-1.245386
H	-1.822942	-0.859135	-2.494082
H	-1.011430	-0.038096	1.649902
H	-4.219747	-0.519536	-2.078207
H	-3.369666	0.326917	2.038427

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	1.732783
O2	C8	1.404517
O2	H32	0.962138
O3	C9	1.403281
O3	C14	1.356602
N4	C9	1.443213
N4	C13	1.339031
N4	N5	1.335465
N5	C15	1.306324
N6	C15	1.350008
N6	C13	1.307768
C7	C8	1.545750
C7	C11	1.533627
C7	C12	1.530952
C7	C10	1.530273
C8	C9	1.546620
C8	H21	1.099591
C9	H22	1.093875
C10	H24	1.092305
C10	H23	1.091739
C10	H25	1.090093
C11	H27	1.093037
C11	H26	1.091790
C11	H28	1.089357
C12	H30	1.091897
C12	H29	1.091881
C12	H31	1.089411
C13	H33	1.079392
C14	C16	1.392741
C14	C17	1.389275
C15	H34	1.078897
C16	C18	1.382137
C16	H35	1.082606
C17	C19	1.388987
C17	H36	1.080541
C18	C20	1.387715
C18	H37	1.081607
C19	C20	1.382396
C19	H38	1.081422

Solvation input


CPCM Dielectric	-0.02738386Eh
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	-1319.32698363	Eh
Nuclear Repulsion	1726.36904125	Eh
Electronic Energy	-3045.69602488	Eh
One Electron Energy	-5233.00358824	Eh
Two Electron Energy	2187.30756336	Eh
Potential Energy	-2634.26181937	Eh
Kinetic Energy	1314.93483574	Eh
Virial Ratio	2.00334020
Dispersion correction	-0.020242685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.25917	-39.59321	0.66595
y	-9.01106	8.22883	-0.78223
z	4.12077	-3.72081	0.39996
μ [Debye]			2.80215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32698363	Eh
CPCM Dielectric	-0.02738386	Eh
Nuclear Repulsion	1726.36904125	Eh
Dispersion correction	-0.020242685	Eh

Report data

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