fenbuconazole_CONF132_water

Title:	fenbuconazole_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437645
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_CONF132_water
Cl	6.503648	-1.574955	2.459875
N	-3.288371	1.024014	0.362293
N	-4.194470	0.080268	0.637632
N	-5.141266	1.774936	-0.488843
N	-2.062685	-2.382971	-0.605904
C	-1.149059	0.064008	-0.469313
C	0.355161	-0.043053	-0.123769
C	-1.892389	0.833939	0.650883
C	-1.374270	0.791834	-1.791022
C	0.666478	-0.847285	1.130911
C	2.137762	-1.001826	1.423125
C	-1.684251	-1.297253	-0.544946
C	-2.302212	0.347113	-2.726844
C	-0.714663	1.997638	-2.024104
C	2.529951	-1.875287	2.438378
C	3.132050	-0.309275	0.740371
C	-2.558785	1.084641	-3.875189
C	-0.970777	2.733407	-3.170941
C	-3.864961	2.015059	-0.321440
C	-1.894993	2.279828	-4.102038
C	3.862367	-2.057048	2.765998
C	4.475515	-0.478872	1.053525
C	-5.282399	0.577978	0.112389
C	4.830169	-1.352749	2.064550
H	0.738351	0.971504	-0.009028
H	0.863346	-0.480344	-0.985182
H	-1.810552	0.321947	1.606716
H	-1.425998	1.812136	0.759726
H	0.231591	-1.847475	1.055882
H	0.197978	-0.385459	2.003874
H	-2.843237	-0.578357	-2.575707
H	0.000169	2.385390	-1.310399
H	1.777904	-2.429275	2.987380
H	2.882233	0.381299	-0.053973
H	-3.284195	0.720263	-4.590308
H	-0.447374	3.666294	-3.332710
H	-3.328849	2.889712	-0.655149
H	-2.096888	2.856034	-4.995130
H	4.140212	-2.741099	3.556326
H	5.230270	0.069778	0.506827
H	-6.225385	0.058064	0.175688

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	1.733837
N2	C8	1.438116
N2	C19	1.334960
N2	N3	1.336968
N3	C23	1.306593
N4	C19	1.309442
N4	C23	1.346888
N5	C12	1.151396
C6	C9	1.525571
C6	C12	1.464644
C6	C8	1.549249
C6	C7	1.547107
C7	H25	1.090562
C7	H26	1.091562
C7	C10	1.522475
C8	H28	1.089145
C8	H27	1.087405
C9	C13	1.390905
C9	C14	1.394049
C10	H29	1.093223
C10	C11	1.507962
C10	H30	1.093087
C11	C15	1.395523
C11	C16	1.390823
C13	H31	1.082610
C13	C17	1.388695
C14	C18	1.386429
C14	H32	1.081994
C15	C21	1.384090
C15	H33	1.083458
C16	C22	1.389866
C16	H34	1.081796
C17	C20	1.385840
C17	H35	1.081844
C18	H36	1.081849
C18	C20	1.388110
C19	H37	1.078794
C20	H38	1.081845
C21	H39	1.081546
C21	C24	1.387338
C22	H40	1.081458
C22	C24	1.382611
C23	H41	1.078675

Solvation input


CPCM Dielectric	-0.04310646Eh
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	-1413.53253384	Eh
Nuclear Repulsion	2003.09751858	Eh
Electronic Energy	-3416.63005242	Eh
One Electron Energy	-5905.26435866	Eh
Two Electron Energy	2488.63430624	Eh
Potential Energy	-2822.28001076	Eh
Kinetic Energy	1408.74747692	Eh
Virial Ratio	2.00339667
Dispersion correction	-0.021851956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.83332	15.09965	1.26632
y	9.29385	-6.80995	2.48390
z	-8.73767	8.64611	-0.09156
μ [Debye]			7.09053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53253384	Eh
Final Single Point Energy	-1413.55438579
CPCM Dielectric	-0.04310646	Eh
Nuclear Repulsion	2003.09751858	Eh
Dispersion correction	-0.021851956	Eh

Report data

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