fluopyram_CONF32_water

Title:	fluopyram_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422485
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF32_water
Cl	-0.528139	-1.684200	-2.161817
F	1.385997	2.819979	-0.481363
F	0.435487	1.052290	0.264170
F	1.866973	2.111915	1.481312
F	-3.713382	2.136897	1.565540
F	-3.069023	2.560623	-0.444492
F	-4.876678	1.449797	-0.105069
O	1.730736	-0.749278	2.021809
N	1.467859	-2.368033	0.455861
N	-2.210184	-1.656116	1.421507
C	-0.793515	-3.352590	0.473211
C	0.554848	-3.221217	1.180824
C	-1.505848	-2.041498	0.359742
C	2.840046	-0.485856	-0.066738
C	1.946967	-1.200481	0.906080
C	2.708106	0.879170	-0.350290
C	-1.447522	-1.227419	-0.771306
C	-2.846354	0.350577	0.315529
C	-2.125170	-0.023355	-0.804221
C	3.878627	-1.197983	-0.655963
C	3.610675	1.494621	-1.206850
C	-2.856361	-0.503980	1.408174
C	1.599831	1.708839	0.233456
C	4.782337	-0.575648	-1.504597
C	4.648530	0.773169	-1.778809
C	-3.624205	1.626836	0.333533
H	-0.650852	-3.814367	-0.504003
H	-1.411027	-4.032598	1.060305
H	0.423706	-2.819191	2.182845
H	0.991070	-4.215865	1.284434
H	1.673476	-2.629322	-0.495755
H	-2.078978	0.599522	-1.687199
H	4.004123	-2.249929	-0.436710
H	3.517912	2.544184	-1.446443
H	-3.409344	-0.262117	2.307207
H	5.586792	-1.148544	-1.944545
H	5.343254	1.272258	-2.439692

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	1.728420
F2	C23	1.338403
F3	C23	1.337048
F4	C23	1.338275
F5	C26	1.336397
F6	C26	1.336229
F7	C26	1.338807
O8	C15	1.222780
N9	C12	1.444674
N9	C15	1.339933
N9	H31	1.008029
N10	C22	1.321037
N10	C13	1.331147
C11	C12	1.528417
C11	H28	1.090143
C11	H27	1.090201
C11	C13	1.496414
C12	H30	1.091031
C12	H29	1.087598
C13	C17	1.394775
C14	C16	1.400395
C14	C15	1.501550
C14	C20	1.390310
C16	C23	1.502459
C16	C21	1.388202
C17	C19	1.382049
C18	C26	1.494729
C18	C19	1.383391
C18	C22	1.387170
C19	H32	1.081554
C20	H33	1.081856
C20	C24	1.387145
C21	C25	1.387362
C21	H34	1.080552
C22	H35	1.082843
C24	H36	1.081162
C24	C25	1.382897
C25	H37	1.080971

Solvation input


CPCM Dielectric	-0.03726126Eh
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	-1860.56208481	Eh
Nuclear Repulsion	2723.40670591	Eh
Electronic Energy	-4583.96879072	Eh
One Electron Energy	-7981.39970846	Eh
Two Electron Energy	3397.43091774	Eh
Potential Energy	-3715.38787042	Eh
Kinetic Energy	1854.82578560	Eh
Virial Ratio	2.00309264
Dispersion correction	-0.021183420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.25956	-19.77235	1.48721
y	-24.74586	22.41290	-2.33296
z	-1.15944	-1.53294	-2.69238
μ [Debye]			9.81260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56208481	Eh
Final Single Point Energy	-1860.58326823
CPCM Dielectric	-0.03726126	Eh
Nuclear Repulsion	2723.40670591	Eh
Dispersion correction	-0.021183420	Eh

Report data

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