fenbuconazole_CONF18_gas

Title:	fenbuconazole_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465490
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF18_gas
Cl	-1.376034	-4.267563	-1.745239
N	1.210953	3.197310	0.054425
N	0.566795	4.337863	-0.238522
N	1.738189	3.655886	-1.940561
N	-2.151634	2.309314	0.122666
C	0.029397	1.315483	1.162236
C	-0.261605	0.734277	2.569523
C	0.967858	2.536440	1.331559
C	0.697182	0.314082	0.223210
C	-1.489297	-0.179762	2.653194
C	-1.520138	-1.263576	1.611491
C	-1.209722	1.838666	0.582767
C	0.158875	-0.027633	-1.011217
C	1.929515	-0.228486	0.591630
C	-0.546092	-2.258329	1.585225
C	-2.493097	-1.267360	0.620237
C	0.825677	-0.912592	-1.849982
C	2.602217	-1.096353	-0.252500
C	1.918567	2.765400	-0.968444
C	2.049020	-1.444455	-1.478639
C	-0.503599	-3.193419	0.567944
C	-2.471925	-2.203598	-0.403288
C	0.894548	4.610534	-1.456334
C	-1.460737	-3.147526	-0.436094
H	-0.403468	1.560766	3.271100
H	0.630936	0.200212	2.900238
H	0.527260	3.292286	1.978192
H	1.920885	2.229034	1.758258
H	-2.394031	0.426513	2.578198
H	-1.501258	-0.611003	3.657255
H	-0.802641	0.362267	-1.318268
H	2.371544	0.001253	1.554865
H	0.206802	-2.301010	2.363963
H	-3.277536	-0.520463	0.631648
H	0.372712	-1.196641	-2.790394
H	3.550785	-1.516067	0.055491
H	2.530003	1.876871	-1.008216
H	2.562217	-2.138380	-2.130255
H	0.266939	-3.951714	0.551188
H	-3.233526	-2.192636	-1.170928
H	0.555520	5.466779	-2.015719
H	2.151495	3.616432	-2.862046

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	C24	1.724969
N2	C19	1.316634
N2	C8	1.458395
N2	N3	1.342244
N3	C23	1.290286
N4	C19	1.330606
N4	H42	1.010699
N4	C23	1.362923
N5	C12	1.149087
C6	C7	1.550142
C6	C12	1.464555
C6	C9	1.526601
C6	C8	1.549231
C7	H25	1.093352
C7	C10	1.532872
C7	H26	1.091434
C8	H28	1.088499
C8	H27	1.087917
C9	C14	1.395979
C9	C13	1.389372
C10	H30	1.092818
C10	H29	1.091667
C10	C11	1.503579
C11	C15	1.392476
C11	C16	1.388974
C13	H31	1.082042
C13	C17	1.389714
C14	H32	1.084431
C14	C18	1.385019
C15	C21	1.382411
C15	H33	1.084022
C16	C22	1.387297
C16	H34	1.083204
C17	H35	1.081774
C17	C20	1.384681
C18	H36	1.082035
C18	C20	1.389467
C19	H37	1.079314
C20	H38	1.081437
C21	C24	1.387916
C21	H39	1.081213
C22	C24	1.383683
C22	H40	1.081401
C23	H41	1.077500

Total SCF energy

	Value	Units
Total Energy	-1413.88087544	Eh
Nuclear Repulsion	2218.69635357	Eh
Electronic Energy	-3632.57722901	Eh
One Electron Energy	-6315.86713068	Eh
Two Electron Energy	2683.28990167	Eh
Potential Energy	-2822.96805027	Eh
Kinetic Energy	1409.08717484	Eh
Virial Ratio	2.00340199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.53852	-4.70293	3.83558
y	9.88664	-5.65500	4.23164
z	10.48971	-11.40985	-0.92014
μ [Debye]			14.70406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88087544	Eh
Dispersion correction	-0.02903831	Eh
Final Single Point Energy	-1413.90991374	Eh
Nuclear Repulsion	2218.69635357	Eh

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