fluopyram_CONF76_gas

Title:	fluopyram_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422546
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_CONF76_gas
Cl	-0.945856	0.201346	2.763114
F	2.652627	-0.542626	-2.322797
F	4.765369	-0.180641	-2.226257
F	3.885067	-1.679193	-0.966861
F	-5.693162	0.467668	-1.193878
F	-4.962795	2.095350	0.015565
F	-4.075949	1.693375	-1.903150
O	2.325427	-1.625141	2.052962
N	1.113366	-1.421916	0.160660
N	-2.515297	-1.924041	-0.179979
C	-0.757594	-2.580601	1.311876
C	0.404864	-2.669479	0.319252
C	-1.762242	-1.567841	0.856849
C	2.709444	0.301447	0.727573
C	2.054035	-1.017790	1.040959
C	3.467848	0.574138	-0.413593
C	-1.901658	-0.297705	1.417670
C	-3.602330	0.190598	-0.173750
C	-2.829149	0.590621	0.901238
C	2.574437	1.287818	1.698284
C	4.041851	1.830363	-0.576879
C	-3.402906	-1.087742	-0.680005
C	3.696874	-0.462756	-1.478150
C	3.138344	2.539498	1.526106
C	3.870081	2.813148	0.382526
C	-4.590648	1.116347	-0.812087
H	-1.248575	-3.554558	1.352144
H	-0.373513	-2.362485	2.306003
H	1.102626	-3.438207	0.650502
H	0.026896	-2.967678	-0.658422
H	0.884307	-0.834893	-0.621728
H	-2.937020	1.572255	1.341885
H	2.017179	1.064715	2.597382
H	4.639494	2.047962	-1.450580
H	-3.982578	-1.454998	-1.519313
H	3.014049	3.296088	2.289135
H	4.321695	3.785456	0.240579

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	1.724189
F2	C23	1.345459
F3	C23	1.334517
F4	C23	1.332874
F5	C26	1.334948
F6	C26	1.334896
F7	C26	1.337271
O8	C15	1.211065
N9	H31	1.004587
N9	C15	1.350223
N9	C12	1.443447
N10	C22	1.318056
N10	C13	1.330031
C11	C12	1.531179
C11	H28	1.087833
C11	C13	1.497348
C11	H27	1.091456
C12	H30	1.089784
C12	H29	1.089744
C13	C17	1.395422
C14	C16	1.397067
C14	C15	1.506041
C14	C20	1.390480
C16	C21	1.390771
C16	C23	1.503624
C17	C19	1.384220
C18	C26	1.497083
C18	C19	1.383267
C18	C22	1.389323
C19	H32	1.081393
C20	C24	1.383596
C20	H33	1.081059
C21	C25	1.384135
C21	H34	1.080685
C22	H35	1.084128
C24	H36	1.081707
C24	C25	1.384954
C25	H37	1.081428

Total SCF energy

	Value	Units
Total Energy	-1860.55093632	Eh
Nuclear Repulsion	2594.74765459	Eh
Electronic Energy	-4455.29859091	Eh
One Electron Energy	-7722.22035145	Eh
Two Electron Energy	3266.92176053	Eh
Potential Energy	-3715.38731157	Eh
Kinetic Energy	1854.83637525	Eh
Virial Ratio	2.00308090
Dispersion correction	-0.020015717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.37351	-11.65259	-0.27908
y	-4.57371	5.53020	0.95649
z	10.00832	-10.09388	-0.08556
μ [Debye]			2.54190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55093632	Eh
Final Single Point Energy	-1860.57095204
Nuclear Repulsion	2594.74765459	Eh
Dispersion correction	-0.020015717	Eh

Report data

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