prosulfuron_CONF410_gas

Title:	prosulfuron_CONF410_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427183
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF410_gas
S	1.101946	1.153240	1.522741
F	2.835628	-4.296713	0.319578
F	2.304753	-3.662308	-1.669041
F	0.899808	-3.430051	-0.056898
O	1.133829	-0.211493	2.012522
O	1.091670	2.257933	2.448338
O	-0.093434	3.296063	-0.221054
O	-3.465978	-1.916503	0.904232
N	-0.290635	1.175519	0.588063
N	-2.030820	2.191733	-0.576587
N	-4.141857	1.471426	-1.025021
N	-2.675798	0.092269	0.191666
N	-4.866463	-0.634005	-0.258200
C	2.733265	0.467196	-0.627752
C	2.045688	-0.858630	-0.827761
C	2.402734	1.417054	0.343319
C	2.769920	-1.978297	-0.078073
C	3.798713	0.773579	-1.469720
C	3.090970	2.618618	0.454669
C	2.202408	-3.342345	-0.370048
C	4.504396	1.959486	-1.357754
C	4.148982	2.888112	-0.393928
C	-0.738653	2.295375	-0.061198
C	-2.975348	1.211238	-0.459706
C	-5.053668	0.511047	-0.894641
C	-3.661975	-0.790133	0.267238
C	-6.395525	0.763917	-1.491203
C	-2.196710	-2.165367	1.497050
H	1.000445	-0.820645	-0.529972
H	2.048583	-1.071184	-1.898429
H	3.827206	-1.990285	-0.352990
H	2.718704	-1.800007	0.995909
H	4.073692	0.060239	-2.237738
H	2.794831	3.342457	1.199405
H	5.327021	2.159896	-2.031283
H	4.684077	3.823326	-0.305498
H	-0.944819	0.395337	0.709246
H	-2.338705	3.013906	-1.075891
H	-6.955327	1.445890	-0.848273
H	-6.300511	1.245362	-2.462451
H	-6.959829	-0.159630	-1.582390
H	-1.404163	-2.216186	0.750712
H	-2.286517	-3.131594	1.984277
H	-1.938831	-1.410866	2.241126

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	C16	1.775580
S1	N9	1.677320
S1	O5	1.450310
S1	O6	1.441243
F2	C20	1.336926
F3	C20	1.341728
F4	C20	1.342580
O7	C23	1.201348
O8	C28	1.422817
O8	C26	1.308773
N9	C23	1.369795
N9	H37	1.025342
N10	C23	1.395014
N10	C24	1.366442
N10	H38	1.009983
N11	C25	1.330686
N11	C24	1.322128
N12	C24	1.328950
N12	C26	1.325477
N13	C26	1.323349
N13	C25	1.323347
C14	C15	1.506844
C14	C16	1.398020
C14	C18	1.392106
C15	C17	1.529771
C15	H30	1.091567
C15	H29	1.087499
C16	C19	1.389181
C17	C20	1.505970
C17	H31	1.092509
C17	H32	1.089884
C18	C21	1.384522
C18	H33	1.083660
C19	C22	1.382799
C19	H34	1.079941
C21	C22	1.384784
C21	H35	1.081905
C22	H36	1.081097
C25	C27	1.490104
C27	H39	1.091707
C27	H40	1.088182
C27	H41	1.086137
C28	H44	1.090606
C28	H42	1.089832
C28	H43	1.085841

Total SCF energy

	Value	Units
Total Energy	-1853.85955857	Eh
Nuclear Repulsion	3026.92126500	Eh
Electronic Energy	-4880.78082357	Eh
One Electron Energy	-8564.98086686	Eh
Two Electron Energy	3684.20004330	Eh
Potential Energy	-3701.30090279	Eh
Kinetic Energy	1847.44134422	Eh
Virial Ratio	2.00347411
Dispersion correction	-0.024487326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.51012	8.56339	0.05327
y	13.07158	-12.76990	0.30168
z	-4.30865	3.06103	-1.24762
μ [Debye]			3.26539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85955857	Eh
Final Single Point Energy	-1853.88404589
Nuclear Repulsion	3026.921265	Eh
Dispersion correction	-0.024487326	Eh

Report data

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