triticonazole_E_CONF11_gas

Title:	triticonazole_E_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205664
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF11_gas
O	0.898777	0.550844	-1.243258
N	0.936624	-2.249539	-0.507146
N	0.910168	-3.012310	0.589192
N	-0.973785	-3.280417	-0.596072
C	3.232615	0.813223	-0.433084
C	1.867428	0.052701	-0.370357
C	3.968811	0.275488	0.808933
C	1.568883	0.133052	1.111671
C	2.871853	-0.102149	1.827893
C	2.068606	-1.411153	-0.798785
C	2.980875	2.315224	-0.279523
C	4.006296	0.583441	-1.725495
C	0.445878	0.491727	1.725764
C	-0.196001	-2.416628	-1.201832
C	-0.251149	-3.614100	0.493636
H	4.661253	1.018183	1.207745
H	4.577338	-0.594545	0.552465
H	2.929970	0.484139	2.745072
H	2.948558	-1.151642	2.123083
H	2.929036	-1.865733	-0.311786
H	2.245773	-1.439480	-1.874631
H	2.442833	2.558774	0.638794
H	3.932385	2.848274	-0.247407
H	2.415963	2.716146	-1.122161
H	4.919534	1.181088	-1.730571
H	4.310972	-0.455604	-1.857660
H	3.418328	0.878430	-2.596270
H	0.403505	1.262600	-0.828713
H	-0.408418	-1.891013	-2.118906
H	-0.586567	-4.323597	1.233822
C	-0.862581	0.815851	1.111092
C	-3.333611	1.456689	-0.003481
C	-1.774134	-0.181196	0.778167
C	-1.228706	2.144583	0.899244
C	-2.454678	2.471304	0.338848
C	-3.001643	0.129413	0.217129
H	-1.525318	-1.216813	0.958734
H	-0.544444	2.938543	1.174104
H	-2.723256	3.505182	0.171648
H	-3.691586	-0.659722	-0.047855
Cl	-4.861834	1.852392	-0.705739
H	0.483256	0.584924	2.808925

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.395846
O1	H28	0.961113
N2	C10	1.438516
N2	C14	1.339159
N2	N3	1.335843
N3	C15	1.311465
N4	C15	1.349448
N4	C14	1.310734
C5	C6	1.563990
C5	C7	1.540698
C5	C11	1.530673
C5	C12	1.523715
C6	C10	1.538471
C6	C8	1.513933
C7	C9	1.544087
C7	H17	1.092263
C7	H16	1.090927
C8	C9	1.505332
C8	C13	1.329247
C9	H19	1.092912
C9	H18	1.090105
C10	H21	1.090704
C10	H20	1.088187
C11	H22	1.091839
C11	H23	1.091121
C11	H24	1.090827
C12	H25	1.091426
C12	H27	1.091318
C12	H26	1.090830
C13	C31	1.481534
C13	H42	1.087805
C14	H29	1.078154
C15	H30	1.078780
C31	C34	1.394437
C31	C33	1.391356
C32	Cl41	1.727777
C32	C36	1.385833
C32	C35	1.385336
C33	C36	1.384926
C33	H37	1.080285
C34	C35	1.387010
C34	H38	1.083575
C35	H39	1.081200
C36	H40	1.081190

Total SCF energy

	Value	Units
Total Energy	-1359.59298576	Eh
Nuclear Repulsion	2009.48250235	Eh
Electronic Energy	-3369.07548811	Eh
One Electron Energy	-5849.82621972	Eh
Two Electron Energy	2480.75073162	Eh
Potential Energy	-2714.58713582	Eh
Kinetic Energy	1354.99415006	Eh
Virial Ratio	2.00339399
Dispersion correction	-0.026211430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.26834	-35.71327	1.55507
y	2.97558	-2.08379	0.89178
z	1.59522	-1.35767	0.23756
μ [Debye]			4.59633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59298576	Eh
Nuclear Repulsion	2009.48250235	Eh
Dispersion correction	-0.026211430	Eh

Report data

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