triticonazole_Z_CONF10_gas

Title:	triticonazole_Z_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432677
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF10_gas
Cl	5.957962	0.343803	-0.134090
O	-2.614770	0.201047	1.701687
N	-2.285026	-1.853056	-0.313680
N	-1.443425	-2.211984	-1.287323
N	-1.268484	-3.613994	0.452724
C	-3.085793	1.878149	-0.069818
C	-2.436444	0.526962	0.350469
C	-2.394266	2.156297	-1.410605
C	-0.990938	0.708501	-0.070202
C	-0.957055	1.628314	-1.258564
C	-3.062969	-0.649485	-0.421800
C	-2.701707	2.963321	0.940652
C	-4.604240	1.829796	-0.181457
C	0.020331	0.144167	0.594423
C	1.458563	0.217905	0.349701
C	-2.161496	-2.695102	0.721868
C	2.049298	0.716691	-0.814571
C	2.314319	-0.260620	1.346977
C	-0.858172	-3.272122	-0.786447
C	3.424700	0.757615	-0.964775
C	3.689633	-0.225804	1.212516
C	4.242031	0.291744	0.051991
H	-2.422891	3.215777	-1.669388
H	-2.908355	1.632443	-2.219947
H	-0.244641	2.441421	-1.096128
H	-0.632154	1.103879	-2.160695
H	-3.147149	-0.429150	-1.483813
H	-4.067034	-0.839267	-0.038453
H	-1.622947	3.032233	1.100382
H	-3.035279	3.938410	0.582687
H	-3.178995	2.801976	1.908636
H	-5.059849	1.516262	0.759540
H	-4.999683	2.818050	-0.422052
H	-4.948093	1.153539	-0.965447
H	-2.045339	0.767922	2.230569
H	-0.240152	-0.474067	1.449458
H	-2.735691	-2.601032	1.629720
H	1.441282	1.058346	-1.637354
H	1.889956	-0.675068	2.253307
H	-0.109874	-3.821445	-1.335768
H	3.859456	1.143643	-1.876420
H	4.327214	-0.602170	2.000345

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	C22	1.726776
O2	C7	1.401360
O2	H35	0.961933
N3	N4	1.336077
N3	C11	1.437174
N3	C16	1.340396
N4	C19	1.310454
N5	C19	1.349362
N5	C16	1.309302
C6	C12	1.531721
C6	C13	1.523313
C6	C8	1.534042
C6	C7	1.556921
C7	C11	1.540442
C7	C9	1.516380
C8	H24	1.092586
C8	H23	1.091002
C8	C10	1.538655
C9	C10	1.503133
C9	C14	1.335239
C10	H25	1.093189
C10	H26	1.092901
C11	H27	1.087890
C11	H28	1.091384
C12	H29	1.092697
C12	H30	1.090966
C12	H31	1.091251
C13	H32	1.091494
C13	H33	1.091287
C13	H34	1.090962
C14	C15	1.460766
C14	H36	1.086807
C15	C18	1.398522
C15	C17	1.397600
C16	H37	1.078306
C17	C20	1.384184
C17	H38	1.078603
C18	C21	1.382310
C18	H39	1.083183
C19	H40	1.078638
C20	C22	1.385236
C20	H41	1.081262
C21	C22	1.385575
C21	H42	1.081127

Total SCF energy

	Value	Units
Total Energy	-1359.59987022	Eh
Nuclear Repulsion	1950.72529318	Eh
Electronic Energy	-3310.32516340	Eh
One Electron Energy	-5732.32118936	Eh
Two Electron Energy	2421.99602596	Eh
Potential Energy	-2714.60081253	Eh
Kinetic Energy	1355.00094231	Eh
Virial Ratio	2.00339404
Dispersion correction	-0.023713291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.90733	34.70792	-1.19940
y	15.29832	-13.74327	1.55505
z	-0.75647	0.80828	0.05181
μ [Debye]			4.99347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59987022	Eh
Final Single Point Energy	-1359.62358351
Nuclear Repulsion	1950.72529318	Eh
Dispersion correction	-0.023713291	Eh

Report data

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