triadimenol_RS_CONF25_gas

Title:	triadimenol_RS_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205712
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF25_gas
Cl	-5.293013	0.206310	0.643616
O	2.958164	-0.519052	-1.489275
O	0.368547	-0.778353	-0.486381
N	1.086276	1.433928	-0.243865
N	1.508600	1.880864	-1.433477
N	0.401842	3.495431	-0.350204
C	3.152723	-1.708112	0.572236
C	2.720664	-0.397219	-0.123891
C	1.279665	0.055243	0.168236
C	2.860694	-1.632449	2.072261
C	2.481241	-2.950457	-0.016583
C	4.669905	-1.832973	0.383813
C	0.416924	2.413215	0.382644
C	-0.948048	-0.544324	-0.208338
C	1.082534	3.119651	-1.451201
C	-1.728844	0.128631	-1.136379
C	-1.507995	-0.987893	0.982058
C	-3.070631	0.356473	-0.877624
C	-2.848282	-0.757184	1.247273
C	-3.622681	-0.083622	0.315330
H	3.342205	0.397948	0.327370
H	1.108222	0.061879	1.251233
H	3.263002	-0.722492	2.525284
H	1.792428	-1.679117	2.296014
H	3.320774	-2.477366	2.586300
H	2.923268	-3.846194	0.424662
H	2.621444	-3.007901	-1.094433
H	1.411412	-2.983337	0.182547
H	4.940112	-1.907264	-0.668155
H	5.040446	-2.726644	0.888730
H	5.197953	-0.974966	0.806661
H	2.696303	0.306891	-1.918953
H	-0.035561	2.288885	1.354674
H	1.271936	3.775636	-2.286156
H	-1.284539	0.468539	-2.062790
H	-0.903715	-1.532217	1.697711
H	-3.682131	0.879751	-1.599363
H	-3.289304	-1.106592	2.170473

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	1.726801
O2	C8	1.391231
O2	H32	0.967148
O3	C9	1.397692
O3	C14	1.365833
N4	C9	1.451895
N4	C13	1.341473
N4	N5	1.339136
N5	C15	1.310130
N6	C15	1.347867
N6	C13	1.307090
C7	C8	1.545868
C7	C12	1.533928
C7	C10	1.530059
C7	C11	1.530038
C8	C9	1.538356
C8	H21	1.105550
C9	H22	1.096503
C10	H23	1.093208
C10	H24	1.092445
C10	H25	1.090777
C11	H26	1.091984
C11	H28	1.088700
C11	H27	1.088447
C12	H31	1.092617
C12	H30	1.091279
C12	H29	1.088654
C13	H33	1.079372
C14	C17	1.388286
C14	C16	1.387001
C15	H34	1.078582
C16	C18	1.385373
C16	H35	1.082211
C17	C19	1.385617
C17	H36	1.083329
C18	C20	1.386211
C18	H37	1.081045
C19	C20	1.386325
C19	H38	1.081150

Total SCF energy

	Value	Units
Total Energy	-1319.30364280	Eh
Nuclear Repulsion	1743.56145224	Eh
Electronic Energy	-3062.86509503	Eh
One Electron Energy	-5267.30270240	Eh
Two Electron Energy	2204.43760737	Eh
Potential Energy	-2634.27077635	Eh
Kinetic Energy	1314.96713356	Eh
Virial Ratio	2.00329781
Dispersion correction	-0.020781753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.23327	-35.00243	0.23084
y	-14.61091	14.43117	-0.17975
z	5.68441	-4.85057	0.83384
μ [Debye]			2.24612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.3036428	Eh
Final Single Point Energy	-1319.32442455
Nuclear Repulsion	1743.56145224	Eh
Dispersion correction	-0.020781753	Eh

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