flupyrsulfuron_CONF3_gas

Title:	flupyrsulfuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426373
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_CONF3_gas
S	-1.796896	0.841660	1.269053
F	1.133441	-1.349884	-2.191911
F	1.336744	-2.886521	-0.700887
F	0.461427	-3.354223	-2.613514
O	-2.940177	1.666418	0.980220
O	-1.417350	0.484115	2.616865
O	-4.199941	-0.637764	1.994903
O	-5.507520	-1.057667	0.219609
O	-1.205637	1.819112	-1.497603
O	5.552726	1.666178	-1.446967
O	3.439274	0.723843	2.579244
N	-0.815585	-1.049486	-0.277327
N	-0.421810	1.514093	0.627194
N	1.019830	1.940181	-1.147648
N	3.282129	1.806226	-1.297460
N	2.214725	1.333754	0.752387
C	-1.940612	-0.672471	0.273919
C	-3.155335	-1.318185	0.053513
C	-0.816359	-2.071271	-1.113688
C	-3.152256	-2.361193	-0.858933
C	-1.967373	-2.754155	-1.460610
C	-4.433104	-0.974396	0.741985
C	0.543365	-2.419913	-1.664049
C	-0.288182	1.756132	-0.724054
C	2.217907	1.677263	-0.525406
C	4.451014	1.558157	-0.726594
C	3.394205	1.081400	1.310044
C	4.582450	1.181281	0.605485
C	-5.285756	-0.116374	2.754140
C	5.434432	2.027791	-2.813913
C	2.221323	0.604295	3.301832
H	-4.080408	-2.866308	-1.090742
H	-1.954715	-3.565453	-2.173085
H	1.099720	2.150601	-2.131264
H	5.540885	0.977903	1.057368
H	-5.688865	0.781232	2.286960
H	-6.079686	-0.853902	2.866773
H	-4.871087	0.132763	3.725706
H	4.983066	3.012827	-2.934910
H	4.842811	1.303186	-3.373968
H	6.449657	2.044209	-3.201109
H	2.505383	0.304837	4.306720
H	1.681764	1.550985	3.351126
H	1.564541	-0.154627	2.875025
H	0.451569	1.320971	1.133732

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	1.817564
S1	N13	1.659822
S1	O6	1.445161
S1	O5	1.439007
F2	C23	1.331086
F3	C23	1.332237
F4	C23	1.334591
O7	C29	1.423827
O7	C22	1.318139
O8	C22	1.197573
O9	C24	1.201694
O10	C30	1.418908
O10	C26	1.320748
O11	C31	1.421207
O11	C27	1.319374
N12	C19	1.320434
N12	C17	1.308319
N13	C24	1.379243
N13	H45	1.027943
N14	C24	1.387156
N14	C25	1.375391
N14	H34	1.009039
N15	C26	1.324280
N15	C25	1.321086
N16	C27	1.328848
N16	C25	1.323164
C17	C18	1.393226
C18	C22	1.491603
C18	C20	1.385797
C19	C23	1.507746
C19	C21	1.382577
C20	C21	1.385779
C20	H32	1.081824
C21	H33	1.079808
C26	C28	1.390592
C27	C28	1.385029
C28	H35	1.078962
C29	H37	1.089476
C29	H36	1.089243
C29	H38	1.085339
C30	H40	1.090289
C30	H39	1.090260
C30	H41	1.086679
C31	H43	1.090768
C31	H44	1.090637
C31	H42	1.086354

Total SCF energy

	Value	Units
Total Energy	-2078.32221861	Eh
Nuclear Repulsion	3648.97650796	Eh
Electronic Energy	-5727.29872657	Eh
One Electron Energy	-10116.56528268	Eh
Two Electron Energy	4389.26655611	Eh
Potential Energy	-4149.61087446	Eh
Kinetic Energy	2071.28865585	Eh
Virial Ratio	2.00339574
Dispersion correction	-0.025894830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32346	-2.18339	1.14007
y	12.69694	-13.60040	-0.90346
z	11.40019	-11.41292	-0.01273
μ [Debye]			3.69756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32221861	Eh
Final Single Point Energy	-2078.34811344
Nuclear Repulsion	3648.97650796	Eh
Dispersion correction	-0.025894830	Eh

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