flumetsulam_CONF3_gas

Title:	flumetsulam_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430322
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_CONF3_gas
S	-0.730760	-1.365729	-0.424888
F	-4.172811	0.200402	-1.837311
F	-0.858777	1.238527	1.274166
O	-1.255183	-1.679007	0.878047
O	-0.622124	-2.328793	-1.492130
N	2.714368	-0.250272	0.587829
N	-1.567669	-0.067317	-1.038891
N	1.568019	-0.856178	0.893312
N	1.492192	-0.025319	-1.213878
N	3.699440	0.918780	-1.226592
C	0.893632	-0.680881	-0.219628
C	2.668600	0.259543	-0.695649
C	-2.490235	0.665268	-0.290027
C	3.804800	-0.112146	1.369319
C	4.767948	1.065665	-0.489995
C	4.859898	0.553117	0.838474
C	-3.812547	0.797697	-0.698343
C	-2.128461	1.320579	0.880371
C	-4.737284	1.537531	0.007835
C	-3.030225	2.045426	1.630592
C	5.933040	1.794563	-1.076567
C	-4.338476	2.151026	1.184884
H	-1.673401	-0.089144	-2.043213
H	3.761412	-0.540769	2.359532
H	5.759058	0.691338	1.420253
H	-5.752913	1.615167	-0.354010
H	-2.704486	2.526018	2.542341
H	6.791609	1.128330	-1.178514
H	6.242090	2.621046	-0.435192
H	5.679533	2.185328	-2.058029
H	-5.054318	2.721972	1.759028

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	O5	1.441631
S1	O4	1.439028
S1	N7	1.662315
S1	C11	1.774767
F2	C17	1.335590
F3	C18	1.331880
N6	N8	1.332125
N6	C14	1.348646
N6	C12	1.381782
N7	H23	1.010108
N7	C13	1.395925
N8	C11	1.313074
N9	C12	1.316679
N9	C11	1.332880
N10	C15	1.306086
N10	C12	1.333838
C13	C17	1.390240
C13	C18	1.389296
C14	C16	1.355582
C14	H24	1.079871
C15	C16	1.426881
C15	C21	1.494255
C16	H25	1.079843
C17	C19	1.378833
C18	C20	1.378917
C19	C22	1.385954
C19	H26	1.080954
C20	C22	1.386120
C20	H27	1.080907
C21	H29	1.090847
C21	H30	1.086384
C21	H28	1.091513
C22	H31	1.080764

Total SCF energy

	Value	Units
Total Energy	-1484.85516031	Eh
Nuclear Repulsion	1997.36373388	Eh
Electronic Energy	-3482.21889419	Eh
One Electron Energy	-6005.62364964	Eh
Two Electron Energy	2523.40475545	Eh
Potential Energy	-2964.75695428	Eh
Kinetic Energy	1479.90179398	Eh
Virial Ratio	2.00334709
Dispersion correction	-0.013889326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.86834	-15.18610	1.68223
y	9.37990	-7.46892	1.91098
z	3.02814	-1.92684	1.10130
μ [Debye]			7.05074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.85516031	Eh
Final Single Point Energy	-1484.86904963
Nuclear Repulsion	1997.36373388	Eh
Dispersion correction	-0.013889326	Eh

Report data

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