fomesafen_CONF5_gas

Title:	fomesafen_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363521
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF5_gas
Cl	-1.320245	1.463646	-0.470563
S	3.484045	2.520817	0.376685
F	-6.991037	-0.926830	-0.035127
F	-6.304250	0.449403	-1.540896
F	-6.103901	-1.669922	-1.845720
O	-0.971233	-0.661766	1.571142
O	4.394258	-0.719315	2.261541
O	2.298842	2.013658	-0.272087
O	3.490091	3.764366	1.108666
O	4.762502	-0.720661	-0.732544
O	3.925965	-2.312645	-1.891296
N	4.002966	1.353896	1.481496
N	3.855161	-1.463811	-1.041731
C	2.548294	-0.524533	0.812714
C	0.179386	-0.894421	0.893580
C	2.598906	-1.293421	-0.343159
C	1.330337	-0.341745	1.435962
C	3.758918	-0.006817	1.535100
C	-2.163972	-0.686819	0.916578
C	0.236089	-1.665346	-0.260715
C	1.455159	-1.865241	-0.875527
C	-4.670203	-0.678805	-0.275128
C	-2.475606	0.267799	-0.048030
C	-3.106554	-1.637119	1.274396
C	-3.726902	0.268258	-0.643344
C	-4.358775	-1.631773	0.686992
C	4.803589	2.582633	-0.815800
C	-6.022698	-0.700811	-0.927067
H	1.256781	0.252670	2.336892
H	-0.656958	-2.103912	-0.685379
H	1.514045	-2.459957	-1.775240
H	4.727460	1.670136	2.116697
H	-2.854884	-2.368060	2.031162
H	-3.951222	1.024693	-1.381938
H	-5.085780	-2.373791	0.987330
H	4.536685	3.348254	-1.542735
H	5.730386	2.860626	-0.319621
H	4.908482	1.619436	-1.304511

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	C23	1.715647
S2	N12	1.688665
S2	O8	1.443198
S2	O9	1.442999
S2	C27	1.779617
F3	C28	1.335785
F4	C28	1.333810
F5	C28	1.337794
O6	C19	1.360775
O6	C15	1.355412
O7	C18	1.199594
O10	N13	1.212904
O11	N13	1.203035
N12	H32	1.014091
N12	C18	1.383464
N13	C16	1.447485
C14	C17	1.380315
C14	C18	1.501826
C14	C16	1.389170
C15	C17	1.387198
C15	C20	1.389222
C16	C21	1.385118
C17	H29	1.081857
C19	C23	1.392437
C19	C24	1.385484
C20	H30	1.081764
C20	C21	1.379885
C21	H31	1.080110
C22	C28	1.501583
C22	C25	1.386480
C22	C26	1.389536
C23	C25	1.385691
C24	C26	1.383159
C24	H33	1.081807
C25	H34	1.080756
C26	H35	1.081356
C27	H38	1.085168
C27	H36	1.088966
C27	H37	1.087394

Total SCF energy

	Value	Units
Total Energy	-2296.48707153	Eh
Nuclear Repulsion	3074.74604952	Eh
Electronic Energy	-5371.23312105	Eh
One Electron Energy	-9275.23796465	Eh
Two Electron Energy	3904.00484360	Eh
Potential Energy	-4586.20995806	Eh
Kinetic Energy	2289.72288653	Eh
Virial Ratio	2.00295415
Dispersion correction	-0.022824186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.60366	-29.95214	-0.34848
y	1.25517	-1.29855	-0.04338
z	4.13417	-4.21237	-0.07820
μ [Debye]			0.91447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48707153	Eh
Final Single Point Energy	-2296.50989572
Nuclear Repulsion	3074.74604952	Eh
Dispersion correction	-0.022824186	Eh

Report data

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