fluopyram_CONF4_gas

Title:	fluopyram_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422554
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_CONF4_gas
Cl	-1.784365	-3.024778	-1.515618
F	1.333896	-0.442326	-1.248814
F	0.517922	1.292518	-0.266257
F	1.473781	1.487980	-2.178235
F	-4.113814	1.732088	-1.499170
F	-5.266950	1.040107	0.176494
F	-3.785903	2.575547	0.457192
O	3.257727	-2.154609	0.762523
N	1.598293	-0.973571	1.747596
N	-1.318001	-0.502519	1.475876
C	-0.142216	-2.577237	1.043648
C	0.809807	-2.117589	2.139663
C	-1.166599	-1.545039	0.673045
C	3.374097	0.207452	0.625698
C	2.728379	-1.096066	1.022069
C	2.861281	1.098908	-0.317575
C	-1.957319	-1.664497	-0.474486
C	-3.021205	0.388421	0.078891
C	-2.888680	-0.694259	-0.778641
C	4.602709	0.483588	1.215357
C	3.564844	2.258081	-0.628501
C	-2.210207	0.434108	1.199526
C	1.549360	0.853028	-1.006994
C	5.293787	1.643254	0.912179
C	4.771436	2.534961	-0.010686
C	-4.047307	1.442371	-0.196524
H	0.432289	-2.870709	0.162713
H	-0.659308	-3.486264	1.370055
H	0.260864	-1.856638	3.042733
H	1.483983	-2.935933	2.388231
H	1.191301	-0.064712	1.888374
H	-3.491736	-0.786638	-1.672099
H	5.017768	-0.224165	1.920491
H	3.179876	2.949751	-1.364506
H	-2.270182	1.254844	1.903678
H	6.243211	1.845113	1.389511
H	5.306165	3.440989	-0.260892

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	1.721695
F2	C23	1.335232
F3	C23	1.343766
F4	C23	1.334422
F5	C26	1.336131
F6	C26	1.337344
F7	C26	1.334078
O8	C15	1.211646
N9	C12	1.443677
N9	H31	1.005726
N9	C15	1.348514
N10	C22	1.322751
N10	C13	1.324503
C11	C12	1.522785
C11	H27	1.091892
C11	C13	1.500713
C11	H28	1.095562
C12	H30	1.089030
C12	H29	1.088563
C13	C17	1.398691
C14	C20	1.390481
C14	C15	1.507720
C14	C16	1.395506
C16	C23	1.502296
C16	C21	1.391171
C17	C19	1.378878
C18	C26	1.496512
C18	C22	1.384062
C18	C19	1.387487
C19	H32	1.081886
C20	H33	1.081851
C20	C24	1.383593
C21	H34	1.080884
C21	C25	1.383554
C22	H35	1.083067
C24	H36	1.081665
C24	C25	1.385522
C25	H37	1.081400

Total SCF energy

	Value	Units
Total Energy	-1860.55303791	Eh
Nuclear Repulsion	2671.68660649	Eh
Electronic Energy	-4532.23964440	Eh
One Electron Energy	-7876.58453476	Eh
Two Electron Energy	3344.34489036	Eh
Potential Energy	-3715.39291247	Eh
Kinetic Energy	1854.83987456	Eh
Virial Ratio	2.00308014
Dispersion correction	-0.020757093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.29201	-27.01856	0.27345
y	-5.67266	6.37806	0.70540
z	16.44282	-15.72701	0.71582
μ [Debye]			2.64733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55303791	Eh
Final Single Point Energy	-1860.573795
Nuclear Repulsion	2671.68660649	Eh
Dispersion correction	-0.020757093	Eh

Report data

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