bixafen_CONF36_water

Title:	bixafen_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423295
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_CONF36_water
Cl	3.181982	4.109698	-0.888835
Cl	0.936300	4.928609	1.155088
F	5.138620	-3.004685	0.511098
F	-5.408621	-3.013760	-0.879830
F	-4.330980	-3.210522	1.004723
O	-1.236671	-2.974133	0.387270
N	0.009411	-1.285407	-0.483885
N	-3.755614	0.582878	-0.721228
N	-4.512396	-0.507749	-0.677434
C	2.261149	-0.840830	0.252613
C	1.296493	-1.759588	-0.179505
C	-2.353067	-1.049415	-0.369917
C	1.920833	0.582659	0.470615
C	-3.683195	-1.504379	-0.454413
C	-1.160093	-1.862046	-0.114850
C	-2.458457	0.316773	-0.545757
C	3.567308	-1.269189	0.466140
C	1.644614	-3.094086	-0.360965
C	2.613036	1.572955	-0.216489
C	0.922668	0.955350	1.370170
C	3.879523	-2.600069	0.287508
C	2.938125	-3.524537	-0.115242
C	-4.178226	-2.900767	-0.315728
C	-4.341676	1.886873	-0.950062
C	2.314592	2.910935	-0.010680
C	0.627183	2.290092	1.580154
C	1.319489	3.273505	0.888721
H	-0.035112	-0.370224	-0.905427
H	-1.721440	1.105044	-0.544166
H	4.325517	-0.570271	0.795321
H	0.917207	-3.804368	-0.723352
H	3.382857	1.303720	-0.927460
H	0.381357	0.204820	1.930753
H	-3.519548	-3.639063	-0.768448
H	3.207694	-4.562272	-0.257422
H	-3.964351	2.314059	-1.875925
H	-5.417840	1.773738	-1.022013
H	-4.107688	2.554404	-0.124617
H	-0.141086	2.569115	2.287754

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	1.720626
Cl2	C27	1.719638
F3	C21	1.341280
F4	C23	1.358253
F5	C23	1.364871
O6	C15	1.222590
N7	C15	1.355153
N7	H28	1.008583
N7	C11	1.405018
N8	N9	1.328196
N8	C16	1.335746
N8	C24	1.447839
N9	C14	1.315517
C10	C17	1.391092
C10	C11	1.400501
C10	C13	1.479750
C11	C18	1.391043
C12	C15	1.465816
C12	C14	1.408323
C12	C16	1.381483
C13	C20	1.394429
C13	C19	1.389944
C14	C23	1.488015
C16	H29	1.079151
C17	H30	1.082464
C17	C21	1.378633
C18	C22	1.385221
C18	H31	1.079327
C19	C25	1.386224
C19	H32	1.081939
C20	H33	1.081927
C20	C26	1.383091
C21	C22	1.379521
C22	H35	1.081562
C23	H34	1.088069
C24	H36	1.087237
C24	H37	1.084484
C24	H38	1.087064
C25	C27	1.389464
C26	C27	1.387252
C26	H39	1.081105

Solvation input


CPCM Dielectric	-0.04524233Eh
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	-2152.71926393	Eh
Nuclear Repulsion	2684.63510748	Eh
Electronic Energy	-4837.35437141	Eh
One Electron Energy	-8295.56935129	Eh
Two Electron Energy	3458.21497988	Eh
Potential Energy	-4299.36904123	Eh
Kinetic Energy	2146.64977729	Eh
Virial Ratio	2.00282742
Dispersion correction	-0.020292998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.63560	8.56520	0.92960
y	-4.68261	7.28824	2.60562
z	-3.22716	1.99033	-1.23684
μ [Debye]			7.70261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.71926393	Eh
Final Single Point Energy	-2152.73955693
CPCM Dielectric	-0.04524233	Eh
Nuclear Repulsion	2684.63510748	Eh
Dispersion correction	-0.020292998	Eh

Report data

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