fenbuconazole_CONF17_gas

Title:	fenbuconazole_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209269
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF17_gas
Cl	4.888219	-1.733444	-1.864234
N	-3.301527	0.128704	-0.617845
N	-3.958718	1.235405	-0.251743
N	-3.856244	1.088692	-2.485937
N	-0.076614	-1.293834	-1.591422
C	-1.204726	-0.454499	0.612168
C	-0.753358	-1.337312	1.799453
C	-2.716708	-0.726266	0.374064
C	-0.982665	1.028944	0.859480
C	0.648412	-1.057464	2.343865
C	1.741522	-1.224192	1.326637
C	-0.519207	-0.899250	-0.606102
C	-1.454289	1.597773	2.039197
C	-0.364120	1.847204	-0.076153
C	2.400706	-0.122220	0.795652
C	2.092884	-2.488950	0.865338
C	-1.296514	2.950306	2.285612
C	-0.209953	3.205100	0.167471
C	-3.245687	0.060276	-1.959734
C	-0.670836	3.760422	1.348900
C	3.368814	-0.269304	-0.185357
C	3.055337	-2.654931	-0.113781
C	-4.272080	1.776784	-1.401092
C	3.685998	-1.537576	-0.639128
H	-0.833122	-2.385341	1.498184
H	-1.471371	-1.203881	2.612885
H	-2.861789	-1.770600	0.091992
H	-3.260327	-0.550863	1.300952
H	0.814268	-1.739479	3.182023
H	0.682651	-0.049895	2.761228
H	-1.958412	0.988544	2.779640
H	0.005796	1.433150	-1.005238
H	2.150159	0.872414	1.143281
H	1.601241	-3.366348	1.269879
H	-1.669045	3.373535	3.208854
H	0.271862	3.827064	-0.575053
H	-2.758674	-0.740782	-2.494177
H	-0.548987	4.818420	1.538863
H	3.870222	0.596736	-0.594543
H	3.313636	-3.642636	-0.469223
H	-4.826157	2.700066	-1.462013

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	C24	1.727595
N2	C8	1.434179
N2	C19	1.344792
N2	N3	1.338177
N3	C23	1.308545
N4	C23	1.350288
N4	C19	1.306640
N5	C12	1.149974
C6	C8	1.554555
C6	C7	1.546848
C6	C9	1.520223
C6	C12	1.466943
C7	C10	1.529594
C7	H25	1.093385
C7	H26	1.093169
C8	H27	1.091442
C8	H28	1.088765
C9	C13	1.392023
C9	C14	1.388365
C10	C11	1.502478
C10	H29	1.093234
C10	H30	1.091128
C11	C16	1.391354
C11	C15	1.389536
C13	C17	1.383820
C13	H31	1.083308
C14	C18	1.388165
C14	H32	1.082348
C15	C21	1.386090
C15	H33	1.083013
C16	C22	1.382946
C16	H34	1.084063
C17	C20	1.387512
C17	H35	1.081794
C18	C20	1.384402
C18	H36	1.081816
C19	H37	1.079122
C20	H38	1.081801
C21	C24	1.383845
C21	H39	1.081142
C22	C24	1.386436
C22	H40	1.081027
C23	H41	1.078500

Total SCF energy

	Value	Units
Total Energy	-1413.50838927	Eh
Nuclear Repulsion	2126.40053427	Eh
Electronic Energy	-3539.90892354	Eh
One Electron Energy	-6152.85615636	Eh
Two Electron Energy	2612.94723281	Eh
Potential Energy	-2822.27086909	Eh
Kinetic Energy	1408.76247981	Eh
Virial Ratio	2.00336885
Dispersion correction	-0.025498116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.66517	13.27048	-0.39469
y	5.32124	-5.45041	-0.12918
z	16.44957	-14.28745	2.16212
μ [Debye]			5.59614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.50838927	Eh
Final Single Point Energy	-1413.53388739
Nuclear Repulsion	2126.40053427	Eh
Dispersion correction	-0.025498116	Eh

Report data

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