bixafen_CONF1_gas

Title:	bixafen_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423348
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_CONF1_gas
Cl	0.238766	3.135217	2.246981
Cl	1.157995	4.758421	-0.287843
F	5.030183	-3.350189	0.285740
F	-1.652470	-0.441226	-2.735130
F	-1.159890	1.080087	-1.256194
O	-1.379788	-3.239644	0.906251
N	-0.170378	-1.562452	-0.044569
N	-4.690090	-0.896877	0.269510
N	-4.231146	-0.070509	-0.656868
C	2.189816	-1.129849	0.072923
C	1.133783	-2.053489	0.093350
C	-2.571541	-1.410463	0.076197
C	1.936811	0.327031	-0.013843
C	-2.954113	-0.358943	-0.791114
C	-1.326743	-2.164442	0.345704
C	-3.741479	-1.720229	0.733676
C	3.503980	-1.579297	0.124226
C	1.424078	-3.413876	0.193236
C	1.288325	0.990948	1.022378
C	2.346758	1.056474	-1.125274
C	3.761659	-2.929663	0.222292
C	2.735839	-3.850748	0.262844
C	-2.200244	0.396872	-1.823011
C	-6.066892	-0.808299	0.687344
C	1.045045	2.352577	0.948003
C	2.109175	2.417237	-1.201592
C	1.455121	3.071706	-0.169697
H	-0.235461	-0.613919	-0.377056
H	-3.930798	-2.467179	1.486848
H	4.320200	-0.868684	0.113342
H	0.628075	-4.139507	0.214526
H	0.973301	0.444680	1.901768
H	2.842269	0.553233	-1.944947
H	-2.843592	1.116918	-2.331685
H	2.954554	-4.907018	0.342113
H	-6.311369	-1.674466	1.295775
H	-6.233845	0.095729	1.270310
H	-6.713882	-0.793285	-0.185866
H	2.423462	2.979137	-2.069996

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	1.717543
Cl2	C27	1.716756
F3	C21	1.337917
F4	C23	1.354410
F5	C23	1.367626
O6	C15	1.213708
N7	C15	1.360840
N7	H28	1.007223
N7	C11	1.400348
N8	C24	1.441532
N8	C16	1.339112
N8	N9	1.323514
N9	C14	1.316066
C10	C13	1.481229
C10	C17	1.389843
C10	C11	1.403116
C11	C18	1.394597
C12	C15	1.480081
C12	C16	1.377312
C12	C14	1.415727
C13	C19	1.391069
C13	C20	1.391195
C14	C23	1.484718
C16	H29	1.077518
C17	H30	1.082268
C17	C21	1.378225
C18	H31	1.077318
C18	C22	1.384348
C19	C25	1.385190
C19	H32	1.082116
C20	C26	1.383454
C20	H33	1.081964
C21	C22	1.379257
C22	H35	1.081585
C23	H34	1.091381
C24	H38	1.086884
C24	H36	1.086371
C24	H37	1.088572
C25	C27	1.390885
C26	H39	1.081034
C26	C27	1.385974

Total SCF energy

	Value	Units
Total Energy	-2152.70640908	Eh
Nuclear Repulsion	2795.09333577	Eh
Electronic Energy	-4947.79974485	Eh
One Electron Energy	-8517.77067503	Eh
Two Electron Energy	3569.97093018	Eh
Potential Energy	-4299.37893885	Eh
Kinetic Energy	2146.67252978	Eh
Virial Ratio	2.00281081
Dispersion correction	-0.021303959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.41834	13.74731	-1.67103
y	-17.79676	17.92444	0.12768
z	0.50383	-0.58656	-0.08273
μ [Debye]			4.26499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.70640908	Eh
Final Single Point Energy	-2152.72771304
Nuclear Repulsion	2795.09333577	Eh
Dispersion correction	-0.021303959	Eh

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