fenbuconazole_CONF1_gas

Title:	fenbuconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465460
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_CONF1_gas
Cl	-5.145046	0.373787	0.769074
N	0.322097	1.422619	0.539320
N	-0.713198	1.923779	-0.147253
N	0.672826	3.559331	0.227341
N	0.672847	0.263145	-2.569266
C	1.310533	-0.738377	-0.242813
C	0.975245	-2.255750	-0.200898
C	0.446892	0.003840	0.819078
C	2.781139	-0.455175	0.060089
C	-0.276220	-2.707237	-0.972683
C	-1.549560	-2.005358	-0.582063
C	0.966455	-0.201325	-1.559384
C	3.545435	0.411417	-0.713383
C	3.361627	-1.048208	1.180955
C	-2.145801	-2.241478	0.656134
C	-2.140494	-1.062552	-1.420322
C	4.865031	0.680093	-0.371244
C	4.677917	-0.782155	1.517012
C	1.150234	2.441915	0.744270
C	5.434630	0.085601	0.741220
C	-3.250386	-1.518523	1.079922
C	-3.249126	-0.328324	-1.012701
C	-0.475654	3.215724	-0.322974
C	-3.789045	-0.544865	0.249613
H	0.891502	-2.554512	0.847453
H	1.835292	-2.793633	-0.600758
H	-0.559235	-0.401349	0.888861
H	0.908722	-0.101178	1.798819
H	-0.378925	-3.781704	-0.804552
H	-0.103217	-2.589389	-2.043698
H	3.135300	0.873089	-1.602646
H	2.798243	-1.737282	1.799253
H	-1.475862	1.324536	-0.467603
H	-1.741772	-0.898369	-2.413090
H	5.447640	1.350453	-0.988300
H	5.115635	-1.259274	2.383221
H	2.082947	2.331568	1.276793
H	6.464010	0.290226	1.001579
H	-3.697913	-1.717385	2.044099
H	-3.721500	0.369675	-1.692931
H	-1.154112	3.871994	-0.845807
H	-1.739192	-3.002130	1.313108

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	1.718284
N2	N3	1.339545
N2	C8	1.451472
N2	C19	1.329203
N3	H33	1.021456
N3	C23	1.325303
N4	C19	1.320512
N4	C23	1.319060
N5	C12	1.149695
C6	C9	1.527951
C6	C12	1.462933
C6	C7	1.554540
C6	C8	1.557040
C7	H25	1.093303
C7	H26	1.090361
C7	C10	1.538069
C8	H27	1.086894
C8	H28	1.088213
C9	C14	1.394631
C9	C13	1.390464
C10	C11	1.505527
C10	H29	1.092381
C10	H30	1.091280
C11	C15	1.394413
C11	C16	1.393113
C13	C17	1.389453
C13	H31	1.082654
C14	C18	1.384319
C14	H32	1.083751
C15	H42	1.084222
C15	C21	1.386495
C16	H34	1.082369
C16	C22	1.390795
C17	C20	1.383994
C17	H35	1.081468
C18	H36	1.081461
C18	C20	1.388333
C19	H37	1.079681
C20	H38	1.081333
C21	C24	1.388372
C21	H39	1.081417
C22	C24	1.389906
C22	H40	1.083076
C23	H41	1.079050

Total SCF energy

	Value	Units
Total Energy	-1413.87370045	Eh
Nuclear Repulsion	2164.18443477	Eh
Electronic Energy	-3578.05813522	Eh
One Electron Energy	-6204.79927392	Eh
Two Electron Energy	2626.74113870	Eh
Potential Energy	-2822.92486474	Eh
Kinetic Energy	1409.05116429	Eh
Virial Ratio	2.00342254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.28510	-19.45961	0.82549
y	-9.98665	10.40018	0.41353
z	0.84167	0.37495	1.21663
μ [Debye]			3.88207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.87370045	Eh
Dispersion correction	-0.02668304	Eh
Final Single Point Energy	-1413.90038349	Eh
Nuclear Repulsion	2164.18443477	Eh

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