triticonazole_Z_CONF11_gas

Title:	triticonazole_Z_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205606
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF11_gas
Cl	5.942836	0.148213	-0.117978
O	-2.646519	0.118674	1.698224
N	-2.207964	-1.792404	-0.429601
N	-1.335213	-2.068654	-1.402859
N	-1.143600	-3.556364	0.262630
C	-3.144365	1.889782	0.026717
C	-2.450903	0.540275	0.374998
C	-2.418879	2.285975	-1.264994
C	-1.000338	0.801260	0.008085
C	-0.957322	1.863558	-1.055355
C	-3.018899	-0.606629	-0.484810
C	-2.839782	2.913930	1.124297
C	-4.654787	1.791742	-0.143442
C	0.001556	0.141976	0.595742
C	1.442198	0.203600	0.368842
C	-2.075200	-2.685833	0.561231
C	2.241515	-0.708075	1.066479
C	2.090152	1.094339	-0.491889
C	-0.721416	-3.132882	-0.947433
C	3.616327	-0.736655	0.925302
C	3.465866	1.080205	-0.641292
C	4.226297	0.165307	0.068816
H	-2.518664	3.351190	-1.479059
H	-2.848406	1.760486	-2.121646
H	-0.355853	2.714594	-0.724376
H	-0.499101	1.496790	-1.977272
H	-3.083226	-0.324700	-1.533249
H	-4.025606	-0.849167	-0.140030
H	-1.771330	3.010628	1.331746
H	-3.197883	3.899661	0.823868
H	-3.343768	2.664233	2.059211
H	-4.944679	1.165900	-0.988736
H	-5.128730	1.390085	0.754086
H	-5.081247	2.780281	-0.321863
H	-2.083617	0.645569	2.273223
H	-0.278742	-0.593486	1.345017
H	-2.669949	-2.662807	1.460315
H	1.770557	-1.422416	1.730660
H	1.530243	1.816834	-1.064044
H	0.055827	-3.625345	-1.510246
H	4.208669	-1.455047	1.474711
H	3.945615	1.779253	-1.312340

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	1.726757
O2	C7	1.402476
O2	H35	0.961822
N3	C11	1.437611
N3	C16	1.340742
N3	N4	1.336129
N4	C19	1.310245
N5	C19	1.349751
N5	C16	1.309529
C6	C7	1.556714
C6	C8	1.533563
C6	C12	1.531774
C6	C13	1.523135
C7	C11	1.541842
C7	C9	1.518841
C8	C10	1.535752
C8	H24	1.092925
C8	H23	1.091084
C9	C10	1.503739
C9	C14	1.335585
C10	H25	1.093423
C10	H26	1.092894
C11	H28	1.091401
C11	H27	1.087587
C12	H29	1.092692
C12	H31	1.091061
C12	H30	1.090944
C13	H33	1.091562
C13	H34	1.091289
C13	H32	1.090980
C14	C15	1.459702
C14	H36	1.086685
C15	C17	1.398841
C15	C18	1.397898
C16	H37	1.078243
C17	C20	1.382337
C17	H38	1.083153
C18	C21	1.383875
C18	H39	1.078359
C19	H40	1.078603
C20	C22	1.385340
C20	H41	1.081113
C21	C22	1.385477
C21	H42	1.081264

Total SCF energy

	Value	Units
Total Energy	-1359.59950265	Eh
Nuclear Repulsion	1954.94679278	Eh
Electronic Energy	-3314.54629543	Eh
One Electron Energy	-5740.76813327	Eh
Two Electron Energy	2426.22183784	Eh
Potential Energy	-2714.59929008	Eh
Kinetic Energy	1354.99978743	Eh
Virial Ratio	2.00339462
Dispersion correction	-0.023948928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.36033	35.11870	-1.24163
y	16.00917	-14.46720	1.54197
z	0.13038	-0.00057	0.12980
μ [Debye]			5.04288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59950265	Eh
Final Single Point Energy	-1359.62345158
Nuclear Repulsion	1954.94679278	Eh
Dispersion correction	-0.023948928	Eh

Report data

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