fomesafen_CONF12_gas

Title:	fomesafen_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363535
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_CONF12_gas
Cl	-2.874940	-1.953423	2.664715
S	3.690850	2.622091	-0.280884
F	-6.794625	-0.608038	-0.509887
F	-6.035677	0.855183	-1.894901
F	-5.767110	-1.240520	-2.290179
O	-0.838804	-0.345334	1.383008
O	4.452768	-0.212475	2.217722
O	2.617849	1.931028	-0.957679
O	3.537740	3.962418	0.230288
O	4.940050	-0.641821	-0.771714
O	4.091010	-2.249693	-1.898161
N	4.146381	1.680866	1.042004
N	4.022164	-1.374024	-1.076506
C	2.689162	-0.268659	0.659145
C	0.320820	-0.638284	0.750443
C	2.758449	-1.154283	-0.406940
C	1.462007	-0.023621	1.243348
C	3.876095	0.356260	1.333355
C	-2.007640	-0.346323	0.692107
C	0.397334	-1.532464	-0.311832
C	1.624417	-1.788254	-0.888144
C	-4.464433	-0.300922	-0.589603
C	-3.080623	-1.054399	1.217904
C	-2.166063	0.384234	-0.477412
C	-4.310523	-1.026171	0.581136
C	-3.389579	0.403238	-1.119149
C	5.137673	2.598490	-1.318371
C	-5.774064	-0.320331	-1.319174
H	1.375558	0.660761	2.077104
H	-0.486856	-2.027248	-0.689920
H	1.697752	-2.477143	-1.716770
H	4.827233	2.112640	1.656961
H	-1.331743	0.947471	-0.876359
H	-5.133836	-1.579853	1.009874
H	-3.498790	0.981866	-2.025910
H	4.915813	3.219893	-2.184702
H	5.979530	3.022998	-0.776374
H	5.357210	1.582293	-1.629846

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	1.715754
S2	N12	1.686252
S2	O9	1.442642
S2	C27	1.780515
S2	O8	1.444628
F3	C28	1.333891
F4	C28	1.334817
F5	C28	1.337777
O6	C19	1.357764
O6	C15	1.353028
O7	C18	1.199215
O10	N13	1.213068
O11	N13	1.202769
N12	H32	1.013982
N12	C18	1.382939
N13	C16	1.446921
C14	C17	1.381031
C14	C18	1.501297
C14	C16	1.387684
C15	C17	1.386749
C15	C20	1.390626
C16	C21	1.385462
C17	H29	1.082128
C19	C24	1.388015
C19	C23	1.388930
C20	H30	1.081459
C20	C21	1.379600
C21	H31	1.080077
C22	C28	1.499261
C22	C26	1.389810
C22	C25	1.385750
C23	C25	1.385252
C24	H33	1.082813
C24	C26	1.381730
C25	H34	1.080844
C26	H35	1.081181
C27	H38	1.085297
C27	H37	1.087516
C27	H36	1.088987

Total SCF energy

	Value	Units
Total Energy	-2296.48725331	Eh
Nuclear Repulsion	3020.92589511	Eh
Electronic Energy	-5317.41314843	Eh
One Electron Energy	-9167.28685842	Eh
Two Electron Energy	3849.87371000	Eh
Potential Energy	-4586.23725700	Eh
Kinetic Energy	2289.75000368	Eh
Virial Ratio	2.00294235
Dispersion correction	-0.021918552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.05261	-33.91862	0.13399
y	9.68021	-9.19706	0.48314
z	-3.98486	3.48089	-0.50397
μ [Debye]			1.80694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48725331	Eh
Final Single Point Energy	-2296.50917187
Nuclear Repulsion	3020.92589511	Eh
Dispersion correction	-0.021918552	Eh

Report data

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