flupyrsulfuron_CONF9_gas

Title:	flupyrsulfuron_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426366
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF9_gas
S	-1.960284	1.303955	0.182533
F	1.110053	-2.430749	-1.941604
F	1.513984	-2.309843	0.167721
F	0.748979	-4.138746	-0.678723
O	-1.971975	2.028834	-1.067555
O	-2.897087	1.571330	1.241505
O	-4.619716	0.511474	-0.713790
O	-5.469040	-1.168692	0.507990
O	-0.596549	0.137371	2.577982
O	5.882728	0.741496	0.744543
O	2.738665	2.572053	-2.141716
N	-0.832468	-1.012288	-0.352451
N	-0.402913	1.472044	0.732810
N	1.471854	0.690589	1.866827
N	3.673916	0.717458	1.309360
N	2.083608	1.661334	-0.154753
C	-2.012994	-0.478600	-0.169490
C	-3.194010	-1.217342	-0.161401
C	-0.730476	-2.319638	-0.504612
C	-3.071187	-2.592993	-0.278034
C	-1.822043	-3.166803	-0.452309
C	-4.560307	-0.628639	-0.055146
C	0.676732	-2.807595	-0.738736
C	0.087374	0.721017	1.780679
C	2.442459	1.042757	0.958433
C	4.630011	1.040761	0.451827
C	3.052172	1.970174	-1.010225
C	4.383001	1.682220	-0.756953
C	-5.802220	1.293112	-0.578199
C	6.150323	0.068530	1.964696
C	1.371277	2.845720	-2.415691
H	-3.958624	-3.210320	-0.235835
H	-1.716299	-4.237658	-0.542832
H	1.815844	0.176164	2.663850
H	5.170667	1.934168	-1.449971
H	-5.973308	1.557419	0.464528
H	-5.627198	2.193143	-1.158862
H	-6.672464	0.764121	-0.965267
H	5.652317	-0.900373	2.009296
H	5.842196	0.657899	2.828598
H	7.227142	-0.075570	1.989278
H	0.771209	1.935714	-2.454087
H	0.936092	3.524588	-1.681164
H	1.357989	3.323017	-3.391491
H	0.290836	1.766101	0.033560

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	C17	1.817746
S1	N13	1.660260
S1	O5	1.445097
S1	O6	1.438927
F2	C23	1.332918
F3	C23	1.330568
F4	C23	1.334460
O7	C29	1.423959
O7	C22	1.318028
O8	C22	1.197737
O9	C24	1.201701
O10	C30	1.418895
O10	C26	1.320811
O11	C31	1.421164
O11	C27	1.319400
N12	C19	1.320121
N12	C17	1.308411
N13	C24	1.379294
N13	H45	1.027963
N14	C24	1.387491
N14	C25	1.375237
N14	H34	1.009063
N15	C26	1.324389
N15	C25	1.321157
N16	C27	1.328657
N16	C25	1.323100
C17	C18	1.393056
C18	C22	1.491519
C18	C20	1.386039
C19	C23	1.507697
C19	C21	1.382730
C20	C21	1.385637
C20	H32	1.081858
C21	H33	1.079864
C26	C28	1.390551
C27	C28	1.384980
C28	H35	1.078967
C29	H38	1.089485
C29	H36	1.089224
C29	H37	1.085292
C30	H39	1.090308
C30	H40	1.090241
C30	H41	1.086696
C31	H43	1.090769
C31	H42	1.090718
C31	H44	1.086358

Total SCF energy

	Value	Units
Total Energy	-2078.32222112	Eh
Nuclear Repulsion	3650.75443567	Eh
Electronic Energy	-5729.07665679	Eh
One Electron Energy	-10120.11334569	Eh
Two Electron Energy	4391.03668890	Eh
Potential Energy	-4149.60971569	Eh
Kinetic Energy	2071.28749457	Eh
Virial Ratio	2.00339631
Dispersion correction	-0.025956735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69249	-0.69813	0.99436
y	17.04616	-17.59884	-0.55268
z	0.53429	-1.42907	-0.89478
μ [Debye]			3.67887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32222112	Eh
Final Single Point Energy	-2078.34817786
Nuclear Repulsion	3650.75443567	Eh
Dispersion correction	-0.025956735	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License