fluquinconazole_CONF2_water

Title:	fluquinconazole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209176
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H8Cl2FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
fluquinconazole_CONF2_water
Cl	-0.951319	0.198099	-2.297139
Cl	-5.352676	-1.794627	0.032778
F	5.959121	-2.075849	-0.221191
O	0.898720	-2.361144	0.147875
N	0.316658	-0.180122	0.347816
N	1.898280	1.558692	0.257208
N	-0.326114	2.086407	0.485393
N	-0.378641	3.146217	-0.337559
N	-1.988558	3.267141	1.223689
C	2.634488	-0.746590	0.116114
C	0.701506	1.139538	0.356902
C	1.258193	-1.204424	0.207808
C	-1.052869	-0.565351	0.282355
C	2.898676	0.626419	0.118497
C	3.667628	-1.677084	-0.004343
C	4.220950	1.065809	-0.004813
C	-1.750957	-0.434297	-0.911506
C	-1.682582	-1.107622	1.389309
C	4.949641	-1.205033	-0.114322
C	5.245555	0.154899	-0.119934
C	-3.081841	-0.804837	-0.997250
C	-3.009924	-1.490810	1.322701
C	-1.295136	2.183574	1.417062
C	-3.695373	-1.329890	0.128590
C	-1.389088	3.812197	0.139917
H	3.464803	-2.739559	-0.006486
H	4.430041	2.126381	-0.005261
H	-1.136190	-1.219125	2.315954
H	6.271109	0.486167	-0.212176
H	-3.623243	-0.692019	-1.925693
H	-3.498116	-1.906321	2.192345
H	-1.428115	1.476784	2.219357
H	-1.718761	4.733863	-0.311055

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	C17	1.720269
Cl2	C24	1.723895
F3	C19	1.337457
O4	C12	1.212771
N5	C13	1.424181
N5	C12	1.398315
N5	C11	1.374661
N6	C14	1.374469
N6	C11	1.271966
N7	C11	1.403237
N7	C23	1.347758
N7	N8	1.342835
N8	C25	1.300967
N9	C25	1.353149
N9	C23	1.300901
C10	C12	1.453344
C10	C14	1.398197
C10	C15	1.395603
C13	C17	1.389175
C13	C18	1.384176
C14	C16	1.398813
C15	C19	1.370578
C15	H26	1.081663
C16	C20	1.375800
C16	H27	1.080987
C17	C21	1.384162
C18	C22	1.383151
C18	H28	1.081503
C19	C20	1.391766
C20	H29	1.081669
C21	C24	1.385503
C21	H30	1.080671
C22	C24	1.386231
C22	H31	1.080399
C23	H32	1.077457
C25	H33	1.077742

Solvation input


CPCM Dielectric	-0.03709415Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1983.86997095	Eh
Nuclear Repulsion	2435.59617137	Eh
Electronic Energy	-4419.46614232	Eh
One Electron Energy	-7562.43869029	Eh
Two Electron Energy	3142.97254797	Eh
Potential Energy	-3962.33635545	Eh
Kinetic Energy	1978.46638450	Eh
Virial Ratio	2.00273120
Dispersion correction	-0.019360121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50269	-5.28492	0.21777
y	6.33927	-6.25899	0.08027
z	7.36683	-6.25242	1.11441
μ [Debye]			2.89340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1983.86997095	Eh
Final Single Point Energy	-1983.88933107
CPCM Dielectric	-0.03709415	Eh
Nuclear Repulsion	2435.59617137	Eh
Dispersion correction	-0.019360121	Eh

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