fluquinconazole_CONF3_gas

Title:	fluquinconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437340
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H8Cl2FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
fluquinconazole_CONF3_gas
Cl	-0.935518	0.190160	-2.208152
Cl	-5.401082	-1.683089	0.092796
F	5.899963	-2.027033	-0.080102
O	0.866914	-2.261741	0.580081
N	0.267002	-0.071214	0.489055
N	1.855333	1.645300	0.220991
N	-0.341174	2.210500	0.449750
N	-1.339152	2.178482	1.347314
N	-1.436314	4.050652	0.112044
C	2.590335	-0.662387	0.278545
C	0.662444	1.239323	0.386127
C	1.214348	-1.115030	0.470417
C	-1.100977	-0.454177	0.405353
C	2.850270	0.702184	0.128455
C	3.619045	-1.600925	0.209258
C	4.165201	1.123845	-0.092620
C	-1.765459	-0.378505	-0.809985
C	-1.769101	-0.934778	1.517366
C	4.896384	-1.150413	-0.009986
C	5.185218	0.202835	-0.164049
C	-3.096292	-0.748181	-0.914995
C	-3.091449	-1.321821	1.430500
C	-0.411816	3.350449	-0.273900
C	-3.746846	-1.218319	0.212207
C	-1.967143	3.296482	1.106182
H	3.407332	-2.655589	0.323207
H	4.361807	2.181391	-0.201383
H	-1.248478	-0.990075	2.462563
H	6.206196	0.516899	-0.334954
H	-3.610093	-0.676844	-1.862621
H	-3.611904	-1.693720	2.301051
H	0.293460	3.593497	-1.051596
H	-2.839647	3.588065	1.668631

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	1.722514
Cl2	C24	1.722431
F3	C19	1.334372
O4	C12	1.203197
N5	C12	1.409739
N5	C11	1.372762
N5	C13	1.423037
N6	C14	1.374020
N6	C11	1.270855
N7	C11	1.398028
N7	N8	1.342612
N7	C23	1.352089
N8	C25	1.304776
N9	C25	1.356047
N9	C23	1.299551
C10	C15	1.394238
C10	C12	1.461178
C10	C14	1.397193
C13	C17	1.387195
C13	C18	1.383452
C14	C16	1.398469
C15	H26	1.081722
C15	C19	1.372087
C16	C20	1.376153
C16	H27	1.081151
C17	C21	1.385209
C18	C22	1.380562
C18	H28	1.080511
C19	C20	1.392279
C20	H29	1.081777
C21	H30	1.080313
C21	C24	1.383775
C22	H31	1.080297
C22	C24	1.387262
C23	H32	1.077635
C25	H33	1.078254

Total SCF energy

	Value	Units
Total Energy	-1983.85366066	Eh
Nuclear Repulsion	2436.66362316	Eh
Electronic Energy	-4420.51728382	Eh
One Electron Energy	-7564.65238219	Eh
Two Electron Energy	3144.13509837	Eh
Potential Energy	-3962.32647241	Eh
Kinetic Energy	1978.47281175	Eh
Virial Ratio	2.00271970
Dispersion correction	-0.019227351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93400	-5.58566	0.34834
y	7.31382	-6.93862	0.37519
z	5.83433	-5.75644	0.07789
μ [Debye]			1.31630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1983.85366066	Eh
Final Single Point Energy	-1983.87288801
Nuclear Repulsion	2436.66362316	Eh
Dispersion correction	-0.019227351	Eh

Report data

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