triticonazole_Z_CONF6_gas

Title:	triticonazole_Z_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466050
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H21ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
triticonazole_Z_CONF6_gas
Cl	-5.952192	-0.530092	0.002469
O	2.664589	-0.226642	1.625702
N	2.304658	1.927175	-0.146705
N	1.445332	2.441459	-1.037126
N	1.348004	3.531848	0.842581
C	2.994702	-1.822946	-0.272450
C	2.411751	-0.487799	0.272071
C	2.238775	-1.975380	-1.602055
C	0.946427	-0.586415	-0.097948
C	0.847640	-1.343574	-1.393028
C	3.046676	0.711101	-0.452862
C	2.603559	-2.958247	0.678606
C	4.508372	-1.818442	-0.445209
C	-0.031967	-0.150969	0.700046
C	-1.476062	-0.229195	0.483179
C	2.252162	2.565753	0.998336
C	-2.319019	-0.297673	1.595233
C	-2.064815	-0.225947	-0.782648
C	0.867420	3.421847	-0.426180
C	-3.690761	-0.396416	1.457980
C	-3.437350	-0.314672	-0.935059
C	-4.247435	-0.409314	0.186863
H	2.173502	-3.020787	-1.903017
H	2.775258	-1.467863	-2.407722
H	0.053105	-2.090791	-1.338308
H	0.591949	-0.691034	-2.231356
H	3.020018	0.608080	-1.534519
H	4.081457	0.852643	-0.140948
H	1.529546	-3.001256	0.872487
H	2.885811	-3.915601	0.240830
H	3.126652	-2.893724	1.635119
H	5.019684	-1.595624	0.492948
H	4.852195	-2.799766	-0.773013
H	4.849443	-1.105845	-1.198681
H	2.239095	-0.904759	2.161314
H	0.254316	0.277832	1.658267
H	2.828255	2.351921	1.882749
H	-1.893254	-0.292847	2.591541
H	-1.454492	-0.128686	-1.669193
H	0.114763	4.064353	-0.851787
H	-4.325721	-0.465361	2.330219
H	-3.877481	-0.307415	-1.922564
H	1.080448	4.212851	1.539111

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.718949
O2	C7	1.401587
O2	H35	0.963207
N3	N4	1.340067
N3	C11	1.457106
N3	C16	1.312119
N4	C19	1.291665
N5	H43	1.010201
N5	C19	1.361182
N5	C16	1.332329
C6	C13	1.523503
C6	C8	1.537046
C6	C12	1.531799
C6	C7	1.555298
C7	C11	1.538187
C7	C9	1.514534
C8	H24	1.092926
C8	H23	1.089823
C8	C10	1.542118
C9	C10	1.503423
C9	C14	1.335538
C10	H25	1.092068
C10	H26	1.092694
C11	H28	1.089998
C11	H27	1.086879
C12	H30	1.089881
C12	H31	1.092111
C12	H29	1.092220
C13	H33	1.090260
C13	H32	1.091433
C13	H34	1.091716
C14	H36	1.088125
C14	C15	1.462382
C15	C17	1.397115
C15	C18	1.396051
C16	H37	1.076937
C17	H38	1.083480
C17	C20	1.382123
C18	H39	1.080702
C18	C21	1.383818
C19	H40	1.077241
C20	C22	1.387729
C20	H41	1.081077
C21	H42	1.081173
C21	C22	1.387049

Total SCF energy

	Value	Units
Total Energy	-1359.98142500	Eh
Nuclear Repulsion	1974.98608417	Eh
Electronic Energy	-3334.96750917	Eh
One Electron Energy	-5760.33594232	Eh
Two Electron Energy	2425.36843315	Eh
Potential Energy	-2715.32356842	Eh
Kinetic Energy	1355.34214342	Eh
Virial Ratio	2.00342296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.20950	-32.82342	3.38609
y	-10.79738	14.13777	3.34038
z	-1.68500	2.63878	0.95377
μ [Debye]			12.33058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.981425	Eh
Dispersion correction	-0.02434896	Eh
Final Single Point Energy	-1360.00577397	Eh
Nuclear Repulsion	1974.98608417	Eh

Report data

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