fenbuconazole_CONF35_octanol

Title:	fenbuconazole_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209233
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF35_octanol
Cl	4.243417	-2.791447	-1.750768
N	-3.309692	0.265222	-0.185863
N	-3.600946	-0.674039	-1.089951
N	-4.194859	1.348951	-1.842771
N	-0.395373	-1.702026	-0.880988
C	-1.095623	0.028827	0.949875
C	-0.530328	-0.411247	2.321797
C	-2.642455	-0.061354	1.045406
C	-0.703158	1.447408	0.563990
C	0.961524	-0.161616	2.548600
C	1.842560	-0.807384	1.518104
C	-0.671156	-0.929751	-0.075448
C	-0.250049	1.773626	-0.708779
C	-0.873537	2.469328	1.496756
C	2.452789	-0.051140	0.523431
C	2.020252	-2.188577	1.500929
C	0.032856	3.091921	-1.042377
C	-0.590534	3.784815	1.164677
C	-3.665625	1.467940	-0.650903
C	-0.135666	4.101622	-0.108590
C	3.193930	-0.650344	-0.484264
C	2.757476	-2.805812	0.505028
C	-4.128803	0.020105	-2.063508
C	3.330412	-2.027348	-0.489072
H	-0.755119	-1.471919	2.456446
H	-1.088127	0.112465	3.101311
H	-2.946570	-1.064599	1.339824
H	-2.981245	0.627685	1.817751
H	1.200963	-0.548304	3.541999
H	1.158034	0.911232	2.582857
H	-0.109186	1.005511	-1.458641
H	-1.232432	2.250086	2.495274
H	2.345239	1.026484	0.522952
H	1.567192	-2.801698	2.271515
H	0.383787	3.324638	-2.039331
H	-0.726965	4.563354	1.903968
H	-3.530391	2.380342	-0.090965
H	0.084565	5.128754	-0.368833
H	3.653801	-0.046034	-1.254706
H	2.880356	-3.880578	0.503328
H	-4.488113	-0.448727	-2.966467

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	1.734734
N2	C8	1.438013
N2	C19	1.337715
N2	N3	1.335820
N3	C23	1.307013
N4	C23	1.348673
N4	C19	1.309502
N5	C12	1.149504
C6	C8	1.552401
C6	C7	1.547706
C6	C9	1.521614
C6	C12	1.466401
C7	C10	1.529502
C7	H25	1.092560
C7	H26	1.092271
C8	H28	1.089069
C8	H27	1.088884
C9	C14	1.394060
C9	C13	1.389844
C10	C11	1.501720
C10	H29	1.092566
C10	H30	1.091234
C11	C16	1.392682
C11	C15	1.390561
C13	C17	1.388965
C13	H31	1.082652
C14	C18	1.385956
C14	H32	1.083472
C15	C21	1.387006
C15	H33	1.082978
C16	C22	1.384304
C16	H34	1.083967
C17	C20	1.385588
C17	H35	1.082232
C18	C20	1.388697
C18	H36	1.082260
C19	H37	1.079026
C20	H38	1.082233
C21	C24	1.383760
C21	H39	1.081782
C22	C24	1.386541
C22	H40	1.081769
C23	H41	1.079000

Solvation input


CPCM Dielectric	-0.03767704Eh
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	-1413.54037700	Eh
Nuclear Repulsion	2131.07701375	Eh
Electronic Energy	-3544.61739075	Eh
One Electron Energy	-6162.51405125	Eh
Two Electron Energy	2617.89666050	Eh
Potential Energy	-2822.29369955	Eh
Kinetic Energy	1408.75332255	Eh
Virial Ratio	2.00339808
Dispersion correction	-0.025673524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.07709	9.76206	-0.31503
y	14.18329	-12.18027	2.00301
z	15.85655	-12.30652	3.55003
μ [Debye]			10.39158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.540377	Eh
CPCM Dielectric	-0.03767704	Eh
Nuclear Repulsion	2131.07701375	Eh
Dispersion correction	-0.025673524	Eh

Report data

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