fenbuconazole_CONF29_gas

Title:	fenbuconazole_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465465
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_CONF29_gas
Cl	-5.288718	0.165320	0.908712
N	0.441797	1.616613	0.369105
N	1.547889	2.322460	0.641689
N	0.094196	3.696705	-0.218757
N	0.699365	0.241405	-2.757772
C	1.223239	-0.638213	-0.354922
C	0.904888	-2.156758	-0.246124
C	0.300328	0.184211	0.578479
C	2.684881	-0.386402	0.014967
C	-0.336815	-2.666179	-0.987959
C	-1.625013	-2.022589	-0.556381
C	0.951852	-0.169815	-1.714644
C	3.620008	0.062669	-0.912087
C	3.099901	-0.626176	1.327092
C	-2.290278	-1.117129	-1.378519
C	-2.151040	-2.272810	0.709962
C	4.939304	0.276427	-0.533301
C	4.416883	-0.407102	1.703265
C	-0.418737	2.481720	-0.156096
C	5.340403	0.049901	0.773300
C	-3.421552	-0.443772	-0.936969
C	-3.278664	-1.609951	1.165216
C	1.310354	3.575750	0.272132
C	-3.902302	-0.681191	0.342622
H	0.840086	-2.408039	0.816088
H	1.777366	-2.689189	-0.627511
H	-0.747688	-0.033060	0.391924
H	0.500797	-0.044018	1.624273
H	-0.382865	-3.744230	-0.816314
H	-0.197389	-2.542617	-2.063501
H	3.334161	0.244635	-1.940266
H	2.408650	-1.011030	2.068128
H	2.388066	1.869870	0.990343
H	-1.677654	-3.002856	1.356906
H	5.653956	0.619025	-1.269240
H	4.722449	-0.606302	2.721514
H	-1.407448	2.185921	-0.475156
H	6.368364	0.216141	1.064848
H	-3.937426	0.245235	-1.592502
H	-3.679091	-1.819412	2.147660
H	2.038044	4.365905	0.376329
H	-1.924869	-0.928895	-2.380595

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	1.720229
N2	C8	1.454519
N2	C19	1.328445
N2	N3	1.340135
N3	C23	1.328055
N3	H33	1.016019
N4	C19	1.320309
N4	C23	1.317058
N5	C12	1.149334
C6	C9	1.528602
C6	C12	1.463520
C6	C7	1.555366
C6	C8	1.548994
C7	H25	1.093451
C7	H26	1.090943
C7	C10	1.533511
C8	H28	1.089019
C8	H27	1.086438
C9	C14	1.396927
C9	C13	1.391243
C10	C11	1.503304
C10	H29	1.092601
C10	H30	1.091557
C11	C16	1.393894
C11	C15	1.392245
C13	C17	1.389141
C13	H31	1.082577
C14	C18	1.387062
C14	H32	1.084009
C15	H42	1.083103
C15	C21	1.388581
C16	H34	1.084250
C16	C22	1.384982
C17	C20	1.385424
C17	H35	1.081530
C18	C20	1.388011
C18	H36	1.081611
C19	H37	1.080206
C20	H38	1.081360
C21	C24	1.387387
C21	H39	1.081934
C22	C24	1.388589
C22	H40	1.081394
C23	H41	1.079229

Total SCF energy

	Value	Units
Total Energy	-1413.87380025	Eh
Nuclear Repulsion	2142.61870305	Eh
Electronic Energy	-3556.49250331	Eh
One Electron Energy	-6161.94316330	Eh
Two Electron Energy	2605.45066000	Eh
Potential Energy	-2822.93042310	Eh
Kinetic Energy	1409.05662284	Eh
Virial Ratio	2.00341873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.00265	-18.98046	3.02219
y	-8.89057	9.92461	1.03404
z	1.18013	0.58816	1.76829
μ [Debye]			9.28008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.87380025	Eh
Dispersion correction	-0.02588969	Eh
Final Single Point Energy	-1413.89968995	Eh
Nuclear Repulsion	2142.61870305	Eh

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