fenbuconazole_CONF94_gas

Title:	fenbuconazole_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209246
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_CONF94_gas
Cl	5.052143	-0.048489	3.738925
N	-2.753822	0.804167	0.463228
N	-2.137351	1.496489	1.428871
N	-3.691145	0.140787	2.308080
N	-2.473671	-2.396659	-1.356022
C	-1.324521	-0.051050	-1.433098
C	-0.031789	-0.065766	-0.572049
C	-2.378926	0.963624	-0.914080
C	-1.008675	0.357615	-2.870236
C	-0.024822	-0.988322	0.650460
C	1.235665	-0.778783	1.442776
C	-1.948580	-1.374808	-1.406354
C	-1.443863	-0.371091	-3.970056
C	-0.278398	1.525033	-3.087807
C	2.319631	-1.638693	1.314997
C	1.357214	0.314937	2.295810
C	-1.150058	0.053802	-5.258866
C	0.012639	1.949191	-4.373201
C	-3.678427	-0.003025	1.008637
C	-0.422708	1.213297	-5.465832
C	3.496508	-1.422991	2.016198
C	2.524228	0.545539	3.004341
C	-2.731932	1.065780	2.515613
C	3.590754	-0.328346	2.858446
H	0.168257	0.958183	-0.249629
H	0.799162	-0.353098	-1.218845
H	-1.979586	1.970101	-1.022617
H	-3.272799	0.896082	-1.535346
H	-0.088794	-2.028939	0.327060
H	-0.889581	-0.812891	1.290333
H	-2.010208	-1.283410	-3.834907
H	0.079681	2.112361	-2.250983
H	2.247774	-2.498643	0.659795
H	0.523134	0.998642	2.404763
H	-1.492870	-0.530928	-6.102024
H	0.583574	2.856270	-4.520044
H	-4.302752	-0.665134	0.428273
H	-0.193567	1.542186	-6.470544
H	4.330989	-2.102203	1.909839
H	2.605044	1.395882	3.667317
H	-2.470210	1.438405	3.493490

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	1.728936
N2	C8	1.436298
N2	C19	1.343102
N2	N3	1.338586
N3	C23	1.311505
N4	C23	1.348618
N4	C19	1.307439
N5	C12	1.149971
C6	C7	1.553312
C6	C8	1.552647
C6	C9	1.527132
C6	C12	1.463728
C7	C10	1.531563
C7	H25	1.091991
C7	H26	1.091506
C8	H28	1.090661
C8	H27	1.088232
C9	C14	1.394097
C9	C13	1.389246
C10	C11	1.503495
C10	H29	1.091588
C10	H30	1.089964
C11	C16	1.392359
C11	C15	1.389516
C13	C17	1.388484
C13	H31	1.082284
C14	C18	1.384504
C14	H32	1.083259
C15	C21	1.386813
C15	H33	1.083498
C16	C22	1.384599
C16	H34	1.083980
C17	C20	1.384305
C17	H35	1.081825
C18	C20	1.387411
C18	H36	1.081814
C19	H37	1.079348
C20	H38	1.081721
C21	C24	1.384381
C21	H39	1.081203
C22	C24	1.386520
C22	H40	1.081273
C23	H41	1.078699

Total SCF energy

	Value	Units
Total Energy	-1413.51223139	Eh
Nuclear Repulsion	2028.42802419	Eh
Electronic Energy	-3441.94025557	Eh
One Electron Energy	-5956.17620216	Eh
Two Electron Energy	2514.23594658	Eh
Potential Energy	-2822.24420811	Eh
Kinetic Energy	1408.73197672	Eh
Virial Ratio	2.00339330
Dispersion correction	-0.022258980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.70778	11.76340	0.05562
y	3.09063	-2.02926	1.06137
z	-17.75147	15.99408	-1.75740
μ [Debye]			5.22031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51223139	Eh
Final Single Point Energy	-1413.53449037
Nuclear Repulsion	2028.42802419	Eh
Dispersion correction	-0.022258980	Eh

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