fenbuconazole_CONF36_water

Title:	fenbuconazole_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465529
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_CONF36_water
Cl	-1.269041	-2.718602	3.871123
N	0.865528	2.752734	-1.647722
N	-0.243091	3.514757	-1.682516
N	1.076584	4.134894	-0.066216
N	1.147885	-1.533712	-3.621506
C	0.377819	0.321996	-1.947480
C	-1.164046	0.393033	-2.058002
C	1.037256	1.614604	-2.520362
C	0.927212	0.072217	-0.545890
C	-1.924278	-0.918011	-1.827485
C	-1.830362	-1.447127	-0.425046
C	0.819343	-0.732662	-2.862897
C	0.324735	0.670232	0.558625
C	2.088732	-0.669272	-0.352759
C	-2.601683	-0.888543	0.590051
C	-0.924156	-2.448296	-0.091215
C	0.855367	0.502723	1.829049
C	2.617965	-0.839430	0.918546
C	1.663106	3.110220	-0.665341
C	1.999818	-0.258830	2.015788
C	-2.448628	-1.280961	1.910598
C	-0.751454	-2.852889	1.223982
C	-0.095705	4.355095	-0.710772
C	-1.508844	-2.252520	2.216716
H	-1.397074	0.743670	-3.065436
H	-1.539471	1.156970	-1.377272
H	2.107841	1.460796	-2.640268
H	0.611869	1.865768	-3.489775
H	-1.587054	-1.675575	-2.538145
H	-2.968877	-0.715371	-2.071883
H	-0.574219	1.262788	0.449944
H	2.592906	-1.132338	-1.191812
H	-3.322148	-0.114508	0.352829
H	-0.320627	-2.907394	-0.865359
H	0.363710	0.964901	2.674891
H	3.515685	-1.429083	1.047421
H	2.616742	2.674707	-0.413731
H	2.408096	-0.395848	3.008370
H	-3.046096	-0.825804	2.688971
H	-0.028792	-3.619656	1.468468
H	-0.792422	5.131569	-0.444517
H	1.446082	4.646543	0.727105

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	1.735454
N2	C19	1.314914
N2	C8	1.444414
N2	N3	1.345706
N3	C23	1.293127
N4	C19	1.323977
N4	H42	1.013741
N4	C23	1.355803
N5	C12	1.151134
C6	C9	1.526000
C6	C12	1.464662
C6	C8	1.560092
C6	C7	1.547452
C7	H25	1.091866
C7	H26	1.089925
C7	C10	1.532947
C8	H27	1.088203
C8	H28	1.088025
C9	C13	1.393038
C9	C14	1.391486
C10	H29	1.092090
C10	C11	1.501872
C10	H30	1.091779
C11	C15	1.391896
C11	C16	1.391040
C13	C17	1.386941
C13	H31	1.082152
C14	C18	1.387537
C14	H32	1.082881
C15	H33	1.083732
C15	C21	1.386096
C16	C22	1.386818
C16	H34	1.083659
C17	H35	1.082028
C17	C20	1.387300
C18	H36	1.081758
C18	C20	1.386774
C19	H37	1.078147
C20	H38	1.081981
C21	C24	1.385940
C21	H39	1.081666
C22	H40	1.081640
C22	C24	1.385498
C23	H41	1.076670

Solvation input


CPCM Dielectric	-0.13584096Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1413.98420326	Eh
Nuclear Repulsion	2208.08478673	Eh
Electronic Energy	-3622.06898999	Eh
One Electron Energy	-6293.77108339	Eh
Two Electron Energy	2671.70209340	Eh
Potential Energy	-2823.02095762	Eh
Kinetic Energy	1409.03675436	Eh
Virial Ratio	2.00351123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.32915	-0.16611	2.16304
y	10.70303	-2.54972	8.15331
z	-10.57550	10.15747	-0.41803
μ [Debye]			21.46728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98420326	Eh
Dispersion correction	-0.02882263	Eh
Final Single Point Energy	-1414.01302589	Eh
CPCM Dielectric	-0.13584096	Eh
Nuclear Repulsion	2208.08478673	Eh

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