fluopyram_CONF123_water

Title:	fluopyram_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422496
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_CONF123_water
Cl	-0.721069	-0.383107	2.299997
F	4.171366	-1.479092	-1.262286
F	5.766783	-0.068120	-1.017796
F	4.948936	-1.047299	0.702301
F	-5.873925	1.094763	-0.928954
F	-5.231443	1.993982	0.918455
F	-4.265567	2.522201	-0.925374
O	2.134004	-1.808084	0.782875
N	0.741747	-1.357109	-0.936446
N	-2.912714	-1.696861	-0.721198
C	-0.972573	-2.733863	0.247753
C	0.034274	-2.618908	-0.899699
C	-1.968443	-1.617950	0.211889
C	2.254142	0.351171	-0.207077
C	1.714513	-1.042559	-0.072986
C	3.622637	0.614711	-0.331324
C	-1.920742	-0.513009	1.064280
C	-3.810362	0.397893	-0.047986
C	-2.842620	0.508062	0.936394
C	1.365345	1.416858	-0.131903
C	4.073689	1.927236	-0.358529
C	-3.804843	-0.729764	-0.853173
C	4.622676	-0.496850	-0.471844
C	1.821308	2.726741	-0.151917
C	3.177073	2.981265	-0.258463
C	-4.800645	1.498701	-0.246564
H	-1.501174	-3.680336	0.127363
H	-0.449855	-2.777556	1.200461
H	0.746835	-3.440838	-0.830791
H	-0.479485	-2.722360	-1.852785
H	0.454332	-0.674116	-1.618894
H	-2.799101	1.363579	1.597434
H	0.303397	1.229834	-0.042842
H	5.126294	2.147622	-0.465000
H	-4.541012	-0.869286	-1.634314
H	1.114610	3.542106	-0.082195
H	3.544706	3.997794	-0.275908

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	1.727161
F2	C23	1.339134
F3	C23	1.338228
F4	C23	1.337182
F5	C26	1.334448
F6	C26	1.337221
F7	C26	1.339643
O8	C15	1.222497
N9	H31	1.007384
N9	C15	1.338200
N9	C12	1.447068
N10	C13	1.329859
N10	C22	1.322342
C11	H28	1.087564
C11	C13	1.496097
C11	H27	1.090745
C11	C12	1.530883
C12	H30	1.087669
C12	H29	1.089982
C13	C17	1.396331
C14	C20	1.389712
C14	C16	1.399167
C14	C15	1.500554
C16	C21	1.388132
C16	C23	1.501796
C17	C19	1.381593
C18	C26	1.493945
C18	C19	1.384798
C18	C22	1.385629
C19	H32	1.082025
C20	H33	1.081963
C20	C24	1.387118
C21	C25	1.387411
C21	H34	1.080687
C22	H35	1.082401
C24	C25	1.383558
C24	H36	1.081251
C25	H37	1.081106

Solvation input


CPCM Dielectric	-0.03685854Eh
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	-1860.56394520	Eh
Nuclear Repulsion	2597.17328409	Eh
Electronic Energy	-4457.73722930	Eh
One Electron Energy	-7727.64155058	Eh
Two Electron Energy	3269.90432129	Eh
Potential Energy	-3715.38541120	Eh
Kinetic Energy	1854.82146600	Eh
Virial Ratio	2.00309597
Dispersion correction	-0.020428939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.84986	-4.35675	-1.50689
y	-4.11027	5.85226	1.74199
z	-4.39612	3.16634	-1.22978
μ [Debye]			6.63677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.5639452	Eh
Final Single Point Energy	-1860.58437414
CPCM Dielectric	-0.03685854	Eh
Nuclear Repulsion	2597.17328409	Eh
Dispersion correction	-0.020428939	Eh

Report data

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