fenbuconazole_CONF18_octanol

Title:	fenbuconazole_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437672
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_CONF18_octanol
Cl	3.831431	-3.455352	1.298014
N	-3.385855	0.349304	0.324552
N	-3.825176	1.219122	1.239492
N	-4.548864	-0.846048	1.711505
N	-0.564316	-1.839553	-0.112626
C	-1.025103	0.709927	-0.467702
C	-0.678687	1.501732	0.815544
C	-2.548670	0.776108	-0.767368
C	-0.308837	1.249821	-1.700382
C	0.810581	1.742519	1.063137
C	1.615823	0.477477	1.149450
C	-0.713620	-0.709926	-0.267979
C	0.402869	0.433176	-2.571408
C	-0.395459	2.612786	-1.980030
C	1.457088	-0.392462	2.226018
C	2.496581	0.116512	0.135721
C	1.024142	0.967554	-3.692962
C	0.223669	3.146130	-3.099384
C	-3.825470	-0.878587	0.619534
C	0.938603	2.324560	-3.960634
C	2.132580	-1.599229	2.281236
C	3.182885	-1.088608	0.171663
C	-4.514953	0.458944	2.048595
C	2.986593	-1.941158	1.243622
H	-1.109878	0.985423	1.675410
H	-1.184803	2.467816	0.765133
H	-2.819836	1.803116	-1.004309
H	-2.774785	0.164748	-1.640261
H	0.891449	2.300814	1.999219
H	1.220491	2.390732	0.286655
H	0.491185	-0.629705	-2.385911
H	-0.941657	3.277844	-1.321984
H	0.785795	-0.134163	3.036962
H	2.651983	0.780548	-0.705616
H	1.578028	0.315158	-4.355390
H	0.147662	4.207422	-3.296791
H	-3.604755	-1.745542	0.015937
H	1.424684	2.741120	-4.833203
H	1.992306	-2.264482	3.122657
H	3.859878	-1.353022	-0.629611
H	-5.020919	0.861512	2.912611

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	1.734789
N2	C19	1.337158
N2	C8	1.440600
N2	N3	1.336676
N3	C23	1.307024
N4	C19	1.310251
N4	C23	1.348252
N5	C12	1.149993
C6	C12	1.467274
C6	C8	1.554167
C6	C7	1.547152
C6	C9	1.524474
C7	H25	1.091728
C7	H26	1.091793
C7	C10	1.528790
C8	H28	1.089418
C8	H27	1.088309
C9	C14	1.394052
C9	C13	1.390007
C10	H30	1.091389
C10	H29	1.092924
C10	C11	1.502064
C11	C16	1.390567
C11	C15	1.393194
C13	C17	1.389037
C13	H31	1.082555
C14	C18	1.385904
C14	H32	1.083355
C15	H33	1.083966
C15	C21	1.384061
C16	C22	1.387306
C16	H34	1.083024
C17	H35	1.082230
C17	C20	1.385796
C18	C20	1.388474
C18	H36	1.082168
C19	H37	1.079192
C20	H38	1.082208
C21	H39	1.081771
C21	C24	1.386685
C22	C24	1.383643
C22	H40	1.081792
C23	H41	1.079160

Solvation input


CPCM Dielectric	-0.03091165Eh
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	-1413.54101279	Eh
Nuclear Repulsion	2108.21322918	Eh
Electronic Energy	-3521.75424197	Eh
One Electron Energy	-6116.40539750	Eh
Two Electron Energy	2594.65115553	Eh
Potential Energy	-2822.28203400	Eh
Kinetic Energy	1408.74102121	Eh
Virial Ratio	2.00340729
Dispersion correction	-0.024723102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.47187	7.61047	0.13859
y	19.92538	-17.16009	2.76529
z	-7.81170	6.17133	-1.64037
μ [Debye]			8.18003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54101279	Eh
Final Single Point Energy	-1413.56573589
CPCM Dielectric	-0.03091165	Eh
Nuclear Repulsion	2108.21322918	Eh
Dispersion correction	-0.024723102	Eh

Report data

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