flumetsulam_CONF1_gas

Title:	flumetsulam_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430329
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_CONF1_gas
S	-0.738878	-1.502323	-0.322617
F	-0.772471	1.429945	0.965439
F	-4.344670	-0.397697	-1.414605
O	-1.220701	-1.721551	1.016314
O	-0.638133	-2.539704	-1.318922
N	2.700126	-0.275712	0.561728
N	-1.624439	-0.272759	-1.005066
N	1.561972	-0.867460	0.918871
N	1.462935	-0.192265	-1.242169
N	3.661786	0.769100	-1.338667
C	0.877760	-0.779798	-0.198959
C	2.640157	0.140412	-0.754783
C	-2.524280	0.490224	-0.254248
C	3.794828	-0.073988	1.323002
C	4.733807	0.977126	-0.622205
C	4.839877	0.561178	0.738557
C	-2.082730	1.357089	0.737633
C	-3.896141	0.430075	-0.469847
C	-2.947223	2.130284	1.483252
C	-4.791622	1.206608	0.235723
C	5.888732	1.673086	-1.265968
C	-4.306080	2.052688	1.220088
H	-1.803020	-0.397688	-1.991498
H	3.762357	-0.432405	2.341138
H	5.742119	0.747473	1.301851
H	-2.557366	2.784374	2.250233
H	-5.849291	1.133508	0.024795
H	6.183346	2.554036	-0.693910
H	5.631600	1.978807	-2.276223
H	6.757900	1.014452	-1.311666
H	-4.995862	2.658622	1.790513

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	1.441850
S1	O4	1.439774
S1	N7	1.661861
S1	C11	1.775064
F2	C17	1.331909
F3	C18	1.333774
N6	N8	1.331582
N6	C14	1.348556
N6	C12	1.382012
N7	H23	1.010221
N7	C13	1.398422
N8	C11	1.313535
N9	C12	1.316841
N9	C11	1.332633
N10	C15	1.306071
N10	C12	1.334127
C13	C18	1.390001
C13	C17	1.389334
C14	C16	1.355411
C14	H24	1.079869
C15	C16	1.426863
C15	C21	1.494203
C16	H25	1.079836
C17	C19	1.378813
C18	C20	1.379391
C19	C22	1.386279
C19	H26	1.080778
C20	H27	1.080971
C20	C22	1.385849
C21	H28	1.090927
C21	H29	1.086369
C21	H30	1.091485
C22	H31	1.080898

Total SCF energy

	Value	Units
Total Energy	-1484.85516371	Eh
Nuclear Repulsion	1998.86277570	Eh
Electronic Energy	-3483.71793942	Eh
One Electron Energy	-6008.67421901	Eh
Two Electron Energy	2524.95627959	Eh
Potential Energy	-2964.75615872	Eh
Kinetic Energy	1479.90099501	Eh
Virial Ratio	2.00334764
Dispersion correction	-0.014009497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.89844	-15.30137	1.59707
y	9.79233	-7.77849	2.01384
z	2.27823	-1.30587	0.97236
μ [Debye]			6.98495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.85516371	Eh
Final Single Point Energy	-1484.86917321
Nuclear Repulsion	1998.8627757	Eh
Dispersion correction	-0.014009497	Eh

Report data

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