fenbuconazole_CONF1_water

Title:	fenbuconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209216
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_CONF1_water
Cl	4.691771	1.208777	0.234115
N	-3.328442	0.558719	0.090497
N	-3.563006	0.788894	1.387037
N	-3.492295	2.720343	0.245538
N	-1.475203	-3.518780	-1.452724
C	-1.594309	-1.214281	-0.221393
C	-1.318370	-1.510980	1.272742
C	-3.070129	-0.755285	-0.427357
C	-0.657296	-0.198262	-0.868714
C	-0.021023	-2.260850	1.594106
C	1.225527	-1.476351	1.301554
C	-1.507012	-2.495571	-0.925276
C	-0.264743	-0.330185	-2.197081
C	-0.230239	0.918477	-0.156117
C	1.648862	-0.478939	2.175007
C	1.935330	-1.665060	0.120682
C	0.571827	0.606509	-2.786906
C	0.611576	1.850354	-0.741883
C	-3.278730	1.717996	-0.569280
C	1.023694	1.694885	-2.057109
C	2.721651	0.341515	1.864486
C	3.006792	-0.851687	-0.212284
C	-3.654035	2.092438	1.426079
C	3.380797	0.156330	0.660201
H	-2.152550	-2.110553	1.642462
H	-1.352470	-0.577374	1.832738
H	-3.298956	-0.737228	-1.491763
H	-3.750375	-1.460429	0.047873
H	0.000284	-3.216634	1.065343
H	-0.059480	-2.505767	2.657476
H	-0.594357	-1.175754	-2.788454
H	-0.524992	1.067747	0.873911
H	1.120723	-0.320731	3.107988
H	1.637198	-2.445205	-0.569652
H	0.874602	0.476466	-3.817670
H	0.952636	2.696913	-0.160988
H	-3.103923	1.779442	-1.631787
H	1.689391	2.417870	-2.509778
H	3.028707	1.121822	2.547756
H	3.532037	-0.996382	-1.146268
H	-3.856727	2.614873	2.347703

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	1.734315
N2	C8	1.435794
N2	N3	1.337541
N2	C19	1.334803
N3	C23	1.307302
N4	C23	1.346886
N4	C19	1.309289
N5	C12	1.151594
C6	C8	1.559212
C6	C7	1.548099
C6	C9	1.526209
C6	C12	1.464505
C7	C10	1.532543
C7	H25	1.091804
C7	H26	1.089210
C8	H28	1.088947
C8	H27	1.088875
C9	C14	1.391861
C9	C13	1.391424
C10	C11	1.501637
C10	H29	1.092505
C10	H30	1.091888
C11	C15	1.391748
C11	C16	1.390644
C13	C17	1.387494
C13	H31	1.083215
C14	C18	1.385702
C14	H32	1.081720
C15	C21	1.385801
C15	H33	1.083704
C16	C22	1.385811
C16	H34	1.083545
C17	C20	1.386128
C17	H35	1.082154
C18	C20	1.387022
C18	H36	1.081861
C19	H37	1.078543
C20	H38	1.082021
C21	C24	1.385305
C21	H39	1.081675
C22	C24	1.384633
C22	H40	1.081270
C23	H41	1.078616

Solvation input


CPCM Dielectric	-0.03300852Eh
Parameters:
Epsilon	78.3550
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	-1413.52954413	Eh
Nuclear Repulsion	2186.73929647	Eh
Electronic Energy	-3600.26884060	Eh
One Electron Energy	-6272.91293098	Eh
Two Electron Energy	2672.64409038	Eh
Potential Energy	-2822.29856281	Eh
Kinetic Energy	1408.76901868	Eh
Virial Ratio	2.00337921
Dispersion correction	-0.028328771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.88876	11.36392	-0.52484
y	-4.81665	4.89691	0.08026
z	1.34775	-1.19633	0.15142
μ [Debye]			1.40336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.52954413	Eh
Final Single Point Energy	-1413.5578729
CPCM Dielectric	-0.03300852	Eh
Nuclear Repulsion	2186.73929647	Eh
Dispersion correction	-0.028328771	Eh

Report data

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