flumetsulam_CONF10_gas

Title:	flumetsulam_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430328
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9F2N5O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
flumetsulam_CONF10_gas
S	-0.846823	-1.896825	-0.369233
F	-0.374744	1.214840	1.528052
F	-4.124701	-0.773446	-0.423009
O	-0.570724	-3.217105	0.127136
O	-1.511392	-1.624624	-1.614925
N	2.098605	0.387692	-0.897767
N	-1.708041	-1.111856	0.825126
N	0.919124	-0.078790	-1.302789
N	1.598769	-1.153503	0.574692
N	3.671583	0.028468	0.842133
C	0.686740	-0.993376	-0.385270
C	2.513913	-0.265258	0.247208
C	-2.219164	0.167994	0.549446
C	2.840297	1.356918	-1.473945
C	4.407514	0.963966	0.304830
C	4.016905	1.665032	-0.876171
C	-1.545199	1.334314	0.894868
C	-3.440627	0.312659	-0.102524
C	-2.042286	2.591533	0.624909
C	-3.962376	1.555543	-0.406244
C	5.705448	1.305994	0.961880
C	-3.256402	2.689145	-0.037323
H	-1.347947	-1.283098	1.756086
H	2.445871	1.816685	-2.368153
H	4.651000	2.432991	-1.294141
H	-1.485992	3.469432	0.922120
H	-4.911686	1.626721	-0.918189
H	5.888938	0.645963	1.805352
H	5.697403	2.337217	1.320297
H	6.534357	1.217465	0.257520
H	-3.660014	3.665683	-0.266487

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O4	1.437272
S1	O5	1.437878
S1	N7	1.668642
S1	C11	1.779970
F2	C17	1.336099
F3	C18	1.322986
N6	C12	1.381952
N6	N8	1.331474
N6	C14	1.349625
N7	H23	1.012758
N7	C13	1.405440
N8	C11	1.316173
N9	C12	1.316706
N9	C11	1.333778
N10	C15	1.305927
N10	C12	1.334320
C13	C18	1.392108
C13	C17	1.390628
C14	C16	1.355240
C14	H24	1.080077
C15	C16	1.427877
C15	C21	1.494433
C16	H25	1.080063
C17	C19	1.378613
C18	C20	1.381748
C19	C22	1.386419
C19	H26	1.080974
C20	C22	1.385480
C20	H27	1.080899
C21	H30	1.091353
C21	H29	1.091764
C21	H28	1.086625
C22	H31	1.081224

Total SCF energy

	Value	Units
Total Energy	-1484.85426427	Eh
Nuclear Repulsion	2042.29718113	Eh
Electronic Energy	-3527.15144540	Eh
One Electron Energy	-6095.32173076	Eh
Two Electron Energy	2568.17028535	Eh
Potential Energy	-2964.74471103	Eh
Kinetic Energy	1479.89044676	Eh
Virial Ratio	2.00335418
Dispersion correction	-0.015221992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06235	-15.50083	1.56152
y	14.27370	-10.88846	3.38524
z	0.29198	-0.33747	-0.04549
μ [Debye]			9.47659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.85426427	Eh
Final Single Point Energy	-1484.86948626
Nuclear Repulsion	2042.29718113	Eh
Dispersion correction	-0.015221992	Eh

Report data

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