fomesafen_CONF11_gas

Title:	fomesafen_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363536
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_CONF11_gas
Cl	-1.914630	-1.599332	2.125946
S	4.379976	2.515085	-0.318786
F	-6.677177	-0.659404	-1.852712
F	-6.317663	-2.408359	-0.646224
F	-7.115204	-0.623962	0.251490
O	-1.125819	0.848630	0.670496
O	3.751697	0.003764	2.530295
O	3.359101	1.981465	-1.189456
O	4.460175	3.919724	0.000698
O	4.727474	-0.909714	-0.234077
O	3.767862	-2.254373	-1.591214
N	4.243972	1.712002	1.155716
N	3.743446	-1.378864	-0.766857
C	2.403909	0.144779	0.610638
C	0.024602	0.243961	0.292528
C	2.463764	-0.834563	-0.373557
C	1.174144	0.674549	0.944137
C	3.556086	0.557552	1.484199
C	-2.329585	0.335097	0.299196
C	0.092093	-0.731842	-0.693479
C	1.321090	-1.266840	-1.023880
C	-4.855405	-0.595650	-0.365125
C	-2.843674	-0.796705	0.926942
C	-3.076947	0.986206	-0.666242
C	-4.104687	-1.259577	0.596071
C	-4.341252	0.527394	-0.996277
C	5.980514	2.011538	-0.917424
C	-6.246814	-1.074480	-0.659814
H	1.091220	1.427838	1.716543
H	-0.794486	-1.072465	-1.210477
H	1.388955	-2.019495	-1.795395
H	4.867729	2.043666	1.883053
H	-2.666820	1.864606	-1.146260
H	-4.488004	-2.137412	1.098185
H	-4.912766	1.051619	-1.748692
H	6.008824	0.935823	-1.057432
H	6.134764	2.520176	-1.868109
H	6.746475	2.327830	-0.213031

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	1.716084
S2	C27	1.781474
S2	O8	1.443954
S2	O9	1.442745
S2	N12	1.684516
F3	C28	1.334356
F4	C28	1.335828
F5	C28	1.336990
O6	C15	1.353497
O6	C19	1.360380
O7	C18	1.199692
O10	N13	1.213370
O11	N13	1.202779
N12	H32	1.013949
N12	C18	1.383417
N13	C16	1.445176
C14	C17	1.379927
C14	C16	1.389724
C14	C18	1.503663
C15	C17	1.389765
C15	C20	1.388869
C16	C21	1.384011
C17	H29	1.082096
C19	C24	1.383677
C19	C23	1.392598
C20	H30	1.081357
C20	C21	1.380515
C21	H31	1.079968
C22	C26	1.387059
C22	C25	1.388623
C22	C28	1.500713
C23	C25	1.383430
C24	H33	1.081762
C24	C26	1.384882
C25	H34	1.081501
C26	H35	1.080541
C27	H36	1.085157
C27	H38	1.087615
C27	H37	1.089178

Total SCF energy

	Value	Units
Total Energy	-2296.48759406	Eh
Nuclear Repulsion	3023.95097181	Eh
Electronic Energy	-5320.43856588	Eh
One Electron Energy	-9173.54511439	Eh
Two Electron Energy	3853.10654851	Eh
Potential Energy	-4586.21641123	Eh
Kinetic Energy	2289.72881716	Eh
Virial Ratio	2.00295178
Dispersion correction	-0.022102047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.07776	-34.22336	-0.14560
y	11.94155	-11.43698	0.50457
z	-5.07320	4.55966	-0.51354
μ [Debye]			1.86699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48759406	Eh
Final Single Point Energy	-2296.50969611
Nuclear Repulsion	3023.95097181	Eh
Dispersion correction	-0.022102047	Eh

Report data

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