flumetsulam_CONF15_gas

Title:	flumetsulam_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430325
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_CONF15_gas
S	-0.904091	-1.921653	-0.523336
F	-0.501671	1.681376	-1.105745
F	-4.084873	-0.879802	0.443976
O	-1.380101	-2.189193	0.805677
O	-0.771700	-2.913634	-1.557662
N	2.528966	-0.415829	-0.843362
N	-1.866376	-0.720269	-1.159383
N	1.559384	-1.185197	-1.331044
N	0.983436	-0.379020	0.707945
N	2.996031	0.871778	1.093596
C	0.676136	-1.119933	-0.356586
C	2.180046	0.077265	0.399306
C	-2.268127	0.355769	-0.350212
C	3.714218	-0.123384	-1.418247
C	4.149028	1.171264	0.558384
C	4.550322	0.684325	-0.721725
C	-1.579606	1.563115	-0.324463
C	-3.394274	0.248910	0.459416
C	-1.977862	2.630950	0.449839
C	-3.816180	1.292009	1.260583
C	5.075934	2.055886	1.326936
C	-3.102226	2.479303	1.246897
H	-1.681302	-0.530033	-2.135811
H	3.912650	-0.551532	-2.389598
H	5.511607	0.951897	-1.134762
H	-1.413295	3.552352	0.435851
H	-4.695033	1.171522	1.877989
H	6.020907	1.547320	1.524872
H	4.627884	2.341243	2.274589
H	5.310209	2.959504	0.761770
H	-3.427212	3.301656	1.868817

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	1.436815
S1	O5	1.439230
S1	N7	1.665494
S1	C11	1.779797
F2	C17	1.336537
F3	C18	1.323313
N6	C12	1.381706
N6	C14	1.349385
N6	N8	1.330357
N7	C13	1.404998
N7	H23	1.011857
N8	C11	1.316797
N9	C12	1.317319
N9	C11	1.332896
N10	C15	1.305965
N10	C12	1.333837
C13	C17	1.390111
C13	C18	1.391087
C14	C16	1.355215
C14	H24	1.079911
C15	C16	1.427174
C15	C21	1.494116
C16	H25	1.079937
C17	C19	1.377833
C18	C20	1.381278
C19	C22	1.386540
C19	H26	1.080700
C20	C22	1.385491
C20	H27	1.080782
C21	H28	1.091234
C21	H29	1.086381
C21	H30	1.091248
C22	H31	1.081048

Total SCF energy

	Value	Units
Total Energy	-1484.85380858	Eh
Nuclear Repulsion	2039.42728451	Eh
Electronic Energy	-3524.28109309	Eh
One Electron Energy	-6089.83669762	Eh
Two Electron Energy	2565.55560453	Eh
Potential Energy	-2964.75645466	Eh
Kinetic Energy	1479.90264608	Eh
Virial Ratio	2.00334560
Dispersion correction	-0.015097174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.54566	-15.37314	2.17251
y	13.11801	-10.50007	2.61794
z	4.09891	-4.78419	-0.68528
μ [Debye]			8.82083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.85380858	Eh
Final Single Point Energy	-1484.86890575
Nuclear Repulsion	2039.42728451	Eh
Dispersion correction	-0.015097174	Eh

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