fenbuconazole_CONF58_octanol

Title:	fenbuconazole_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437660
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF58_octanol
Cl	5.521766	-0.046587	3.394773
N	-3.198293	0.691747	0.288981
N	-2.681389	1.202502	1.410471
N	-3.713799	2.797244	0.225860
N	-1.787910	-3.482468	-1.471818
C	-1.644831	-0.983126	-0.715647
C	-0.516912	-0.900922	0.333350
C	-3.030909	-0.689085	-0.066942
C	-1.452637	-0.063304	-1.916383
C	0.850800	-1.306700	-0.204955
C	1.996429	-0.983153	0.718571
C	-1.719639	-2.377985	-1.159743
C	-1.990442	-0.392764	-3.157742
C	-0.827097	1.171583	-1.765722
C	1.852727	-0.932235	2.102494
C	3.261027	-0.740554	0.185208
C	-1.898130	0.487332	-4.226294
C	-0.736263	2.052234	-2.833856
C	-3.804115	1.656613	-0.410558
C	-1.270496	1.714071	-4.068145
C	2.929045	-0.646139	2.930670
C	4.349064	-0.457720	0.995263
C	-3.015670	2.464593	1.330261
C	4.172150	-0.410739	2.369030
H	-0.800347	-1.544892	1.168479
H	-0.484683	0.110751	0.736693
H	-3.823734	-0.946998	-0.767433
H	-3.162624	-1.300145	0.825265
H	1.037426	-0.821445	-1.165531
H	0.857903	-2.381913	-0.410768
H	-2.489452	-1.342743	-3.308328
H	-0.399126	1.467668	-0.816999
H	0.891302	-1.114344	2.565062
H	3.404622	-0.768427	-0.888415
H	-2.318834	0.209410	-5.183838
H	-0.245544	3.006702	-2.695124
H	-4.294234	1.477213	-1.354894
H	-1.196991	2.400881	-4.901221
H	2.790948	-0.607444	4.002830
H	5.319713	-0.270617	0.556009
H	-2.751881	3.172650	2.100538

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	1.733845
N2	N3	1.336338
N2	C19	1.336915
N2	C8	1.435756
N3	C23	1.308072
N4	C23	1.348237
N4	C19	1.309284
N5	C12	1.149754
C6	C12	1.465759
C6	C8	1.558361
C6	C9	1.524722
C6	C7	1.542515
C7	H25	1.092004
C7	C10	1.524816
C7	H26	1.089590
C8	H27	1.088934
C8	H28	1.089393
C9	C14	1.392460
C9	C13	1.392390
C10	H29	1.092249
C10	H30	1.094757
C10	C11	1.506668
C11	C15	1.392295
C11	C16	1.393750
C13	C17	1.387405
C13	H31	1.083581
C14	C18	1.387338
C14	H32	1.082082
C15	C21	1.387871
C15	H33	1.082345
C16	H34	1.083542
C16	C22	1.385644
C17	C20	1.387020
C17	H35	1.082184
C18	H36	1.082156
C18	C20	1.386805
C19	H37	1.078968
C20	H38	1.082186
C21	C24	1.384255
C21	H39	1.081709
C22	C24	1.385908
C22	H40	1.081717
C23	H41	1.079007

Solvation input


CPCM Dielectric	-0.03077338Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.54188899	Eh
Nuclear Repulsion	2037.25391467	Eh
Electronic Energy	-3450.79580366	Eh
One Electron Energy	-5973.74060540	Eh
Two Electron Energy	2522.94480174	Eh
Potential Energy	-2822.27018880	Eh
Kinetic Energy	1408.72829981	Eh
Virial Ratio	2.00341697
Dispersion correction	-0.022527428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.60654	13.79174	-0.81480
y	0.77089	-0.33719	0.43370
z	-13.59991	12.57930	-1.02062
μ [Debye]			3.49776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54188899	Eh
Final Single Point Energy	-1413.56441642
CPCM Dielectric	-0.03077338	Eh
Nuclear Repulsion	2037.25391467	Eh
Dispersion correction	-0.022527428	Eh

Report data

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