fenbuconazole_CONF2_gas

Title:	fenbuconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466493
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_CONF2_gas
Cl	-4.601119	0.255237	-1.335992
N	3.054425	0.965091	1.146801
N	2.854499	1.366951	2.411663
N	3.166269	3.152216	1.205019
N	0.676060	-0.813397	3.052135
C	1.461742	-0.865456	0.563957
C	1.446915	-2.317789	0.023988
C	2.941508	-0.417932	0.706794
C	0.738903	0.136101	-0.329215
C	0.135987	-3.077432	0.258447
C	-1.095442	-2.317400	-0.152090
C	0.939900	-0.856092	1.933094
C	1.163513	0.276199	-1.650050
C	-0.289754	0.943561	0.135830
C	-2.020361	-1.898198	0.795589
C	-1.313296	-1.975973	-1.484424
C	0.560342	1.196099	-2.490894
C	-0.902542	1.856303	-0.712215
C	3.229498	2.078057	0.441251
C	-0.479560	1.987942	-2.023945
C	-3.113500	-1.121234	0.439245
C	-2.391302	-1.195093	-1.856412
C	2.924647	2.692192	2.415653
C	-3.282013	-0.758053	-0.885498
H	2.259766	-2.882276	0.490239
H	1.674992	-2.273960	-1.041958
H	3.492505	-1.052117	1.402535
H	3.443768	-0.475269	-0.257082
H	0.062685	-3.353804	1.312455
H	0.207368	-4.019599	-0.290248
H	1.950479	-0.352472	-2.052996
H	-0.655823	0.845128	1.149555
H	2.585559	0.718167	3.145593
H	-0.624925	-2.311551	-2.251263
H	0.892755	1.283227	-3.516630
H	-1.723687	2.455667	-0.343725
H	3.401377	2.066595	-0.624082
H	-0.961967	2.696636	-2.682906
H	-3.825429	-0.801648	1.187700
H	-2.542049	-0.925549	-2.892392
H	2.801078	3.282125	3.311085
H	-1.890459	-2.172404	1.835630

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	1.723294
N2	C19	1.329340
N2	N3	1.342139
N2	C8	1.455716
N3	C23	1.327102
N3	H33	1.015826
N4	C23	1.317436
N4	C19	1.319529
N5	C12	1.150516
C6	C8	1.552542
C6	C12	1.465245
C6	C9	1.524260
C6	C7	1.549535
C7	H25	1.093966
C7	H26	1.090954
C7	C10	1.533154
C8	H27	1.090800
C8	H28	1.088398
C9	C13	1.394463
C9	C14	1.387946
C10	H29	1.092102
C10	C11	1.504196
C10	H30	1.092630
C11	C16	1.392532
C11	C15	1.388993
C13	H31	1.084854
C13	C17	1.384576
C14	C18	1.388448
C14	H32	1.082282
C15	H42	1.083397
C15	C21	1.387662
C16	C22	1.382116
C16	H34	1.083748
C17	C20	1.387967
C17	H35	1.081769
C18	H36	1.081342
C18	C20	1.384514
C19	H37	1.079170
C20	H38	1.081292
C21	H39	1.081278
C21	C24	1.383922
C22	H40	1.081033
C22	C24	1.388180
C23	H41	1.079393

Total SCF energy

	Value	Units
Total Energy	-1413.86904065	Eh
Nuclear Repulsion	2220.14630979	Eh
Electronic Energy	-3634.01535044	Eh
One Electron Energy	-6317.91379898	Eh
Two Electron Energy	2683.89844854	Eh
Potential Energy	-2822.94538033	Eh
Kinetic Energy	1409.07633968	Eh
Virial Ratio	2.00340131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.49552	-11.75577	4.73975
y	-7.11589	7.92346	0.80756
z	-0.77243	1.92255	1.15012
μ [Debye]			12.56588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.86904065	Eh
Dispersion correction	-0.02908582	Eh
Final Single Point Energy	-1413.89812646	Eh
Nuclear Repulsion	2220.14630979	Eh

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