triadimenol_RS_CONF1_gas

Title:	triadimenol_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205716
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF1_gas
Cl	-5.382815	-0.635473	0.305380
O	2.951449	-0.207307	-1.488900
O	0.391693	-0.392811	-0.641806
N	1.256684	1.665955	0.053986
N	1.053895	2.452045	1.119742
N	1.312242	3.690483	-0.728544
C	3.007814	-1.733346	0.449095
C	2.699353	-0.323374	-0.114574
C	1.303182	0.227738	0.214339
C	2.768091	-1.752347	1.960798
C	2.182326	-2.845820	-0.203654
C	4.494109	-2.007544	0.191623
C	1.411774	2.425213	-1.043812
C	-0.939943	-0.384356	-0.360026
C	1.096192	3.654073	0.602713
C	-1.730536	-1.169054	-1.193571
C	-1.525331	0.330760	0.676726
C	-3.095128	-1.246735	-0.992836
C	-2.896822	0.245787	0.877024
C	-3.677038	-0.538841	0.048658
H	3.402023	0.360960	0.374063
H	1.064075	0.056655	1.267121
H	3.262132	-0.916526	2.461813
H	1.708772	-1.721538	2.221718
H	3.169289	-2.669955	2.393143
H	2.315178	-2.883638	-1.287186
H	1.116538	-2.763195	0.003961
H	2.510160	-3.814285	0.177097
H	4.770706	-2.989133	0.579390
H	5.127914	-1.269622	0.687797
H	4.735239	-1.988335	-0.870373
H	2.343416	-0.785089	-1.959961
H	1.594664	2.024006	-2.026465
H	0.964460	4.538040	1.206733
H	-1.268697	-1.722049	-2.001004
H	-0.951854	0.976450	1.327697
H	-3.704208	-1.858882	-1.643277
H	-3.351752	0.805351	1.682389

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	1.727692
O2	C8	1.402068
O2	H32	0.961995
O3	C9	1.396022
O3	C14	1.361149
N4	C9	1.447875
N4	C13	1.343758
N4	N5	1.339738
N5	C15	1.309190
N6	C15	1.349166
N6	C13	1.307749
C7	C8	1.549481
C7	C12	1.533150
C7	C11	1.531375
C7	C10	1.530710
C8	C9	1.536620
C8	H21	1.095821
C9	H22	1.093065
C10	H23	1.092561
C10	H24	1.091414
C10	H25	1.090819
C11	H26	1.092301
C11	H28	1.091041
C11	H27	1.088960
C12	H30	1.091983
C12	H29	1.091048
C12	H31	1.089196
C13	H33	1.077044
C14	C16	1.391253
C14	C17	1.388857
C15	H34	1.078699
C16	C18	1.381463
C16	H35	1.082149
C17	C19	1.388642
C17	H36	1.081460
C18	C20	1.387243
C18	H37	1.081099
C19	C20	1.382233
C19	H38	1.081058

Total SCF energy

	Value	Units
Total Energy	-1319.30575857	Eh
Nuclear Repulsion	1727.22111461	Eh
Electronic Energy	-3046.52687319	Eh
One Electron Energy	-5234.40407368	Eh
Two Electron Energy	2187.87720050	Eh
Potential Energy	-2634.26031207	Eh
Kinetic Energy	1314.95455350	Eh
Virial Ratio	2.00330902
Dispersion correction	-0.020185989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.12804	-33.58051	0.54753
y	-14.65443	13.28383	-1.37061
z	3.82069	-3.64654	0.17414
μ [Debye]			3.77752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30575857	Eh
Nuclear Repulsion	1727.22111461	Eh
Dispersion correction	-0.020185989	Eh

Report data

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