bixafen_CONF56_water

Title:	bixafen_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423291
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF56_water
Cl	-0.519697	2.923050	1.836345
Cl	1.229830	5.012387	0.263443
F	5.254860	-3.067499	0.261643
F	-3.963179	-2.916377	1.229481
F	-3.656132	-3.407792	-0.874977
O	-1.026941	-2.715152	0.518915
N	0.155081	-1.293566	-0.794219
N	-3.420554	0.917805	-0.599512
N	-4.262018	-0.090803	-0.412650
C	2.439473	-0.841696	-0.124107
C	1.446978	-1.762273	-0.485019
C	-2.142505	-0.840957	-0.376663
C	2.146264	0.603670	-0.010102
C	-3.510621	-1.160226	-0.259538
C	-0.978557	-1.714249	-0.175902
C	-2.143880	0.522502	-0.597558
C	3.735013	-1.294567	0.108411
C	1.754365	-3.114455	-0.575855
C	1.102364	1.056526	0.793280
C	2.912416	1.537233	-0.702529
C	4.006241	-2.643300	0.018695
C	3.036471	-3.567370	-0.312564
C	-4.174520	-2.468704	-0.038134
C	-3.913866	2.259251	-0.817538
C	0.813363	2.408138	0.874389
C	2.636065	2.890473	-0.608493
C	1.580076	3.331990	0.172418
H	0.101496	-0.465043	-1.367172
H	-1.339690	1.225697	-0.745153
H	4.517989	-0.600024	0.384791
H	0.997408	-3.822351	-0.880033
H	0.515828	0.360476	1.378269
H	3.724352	1.210019	-1.337965
H	-5.250230	-2.406117	-0.205435
H	3.275865	-4.619730	-0.382937
H	-4.752826	2.448036	-0.154467
H	-3.122108	2.968371	-0.594042
H	-4.229668	2.390806	-1.850359
H	3.236135	3.604189	-1.155696

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	C25	1.722656
Cl2	C27	1.718922
F3	C21	1.340902
F4	C23	1.360854
F5	C23	1.360485
O6	C15	1.219393
N7	H28	1.008760
N7	C15	1.358096
N7	C11	1.408648
N8	C16	1.336475
N8	C24	1.445811
N8	N9	1.326751
N9	C14	1.315943
C10	C17	1.391970
C10	C11	1.400987
C10	C13	1.479206
C11	C18	1.389653
C12	C14	1.409749
C12	C15	1.468918
C12	C16	1.381237
C13	C19	1.392921
C13	C20	1.392115
C14	C23	1.483879
C16	H29	1.078420
C17	H30	1.082510
C17	C21	1.378657
C18	C22	1.385009
C18	H31	1.080104
C19	H32	1.081999
C19	C25	1.384542
C20	C26	1.384367
C20	H33	1.081706
C21	C22	1.379888
C22	H35	1.081538
C23	H34	1.090440
C24	H38	1.088006
C24	H37	1.086132
C24	H36	1.085890
C25	C27	1.390724
C26	H39	1.081159
C26	C27	1.385594

Solvation input


CPCM Dielectric	-0.04434683Eh
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	-2152.71837537	Eh
Nuclear Repulsion	2766.39710555	Eh
Electronic Energy	-4919.11548092	Eh
One Electron Energy	-8459.98509008	Eh
Two Electron Energy	3540.86960916	Eh
Potential Energy	-4299.37161015	Eh
Kinetic Energy	2146.65323478	Eh
Virial Ratio	2.00282539
Dispersion correction	-0.022129835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79124	1.66591	0.87467
y	0.19391	3.00312	3.19703
z	-10.22254	7.92469	-2.29786
μ [Debye]			10.25143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.71837537	Eh
Final Single Point Energy	-2152.74050521
CPCM Dielectric	-0.04434683	Eh
Nuclear Repulsion	2766.39710555	Eh
Dispersion correction	-0.022129835	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License