prosulfuron_CONF432_gas

Title:	prosulfuron_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427161
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_CONF432_gas
S	1.097142	2.376105	-0.900326
F	1.814328	-3.438580	-1.596089
F	0.020807	-2.249160	-1.608884
F	0.476863	-3.488762	0.092545
O	0.914201	3.749726	-0.504519
O	0.964958	1.989852	-2.288934
O	0.459429	2.059320	2.003111
O	-5.101346	-1.803123	1.811990
N	-0.034367	1.404408	-0.121945
N	-1.323784	0.714994	1.694075
N	-2.238183	-0.087961	-0.289486
N	-3.212950	-0.541386	1.803294
N	-4.195295	-1.377004	-0.173046
C	3.139827	0.517555	-0.491678
C	2.394681	-0.583175	-1.202551
C	2.647243	1.801788	-0.240963
C	1.770876	-1.543204	-0.186530
C	4.401820	0.217240	0.013682
C	3.373561	2.730153	0.494258
C	1.021258	-2.682046	-0.826535
C	5.140267	1.137023	0.738132
C	4.622847	2.397523	0.985238
C	-0.238437	1.459762	1.229412
C	-2.284426	0.007587	1.028722
C	-3.227596	-0.794419	-0.846980
C	-4.135100	-1.219184	1.146921
C	-3.216363	-0.918563	-2.330508
C	-5.123184	-1.681235	3.226703
H	1.639679	-0.189394	-1.876685
H	3.106261	-1.125786	-1.828036
H	2.542733	-1.966541	0.460184
H	1.080424	-1.006634	0.465202
H	4.815024	-0.766738	-0.175203
H	2.959050	3.709013	0.684772
H	6.120020	0.866916	1.109144
H	5.186010	3.122033	1.556889
H	-0.716110	0.899235	-0.700989
H	-1.441530	0.753962	2.696060
H	-3.146498	0.065528	-2.793526
H	-2.339452	-1.482073	-2.648921
H	-4.110512	-1.424873	-2.680777
H	-5.211435	-0.640730	3.539442
H	-4.229314	-2.108260	3.681378
H	-5.998307	-2.235188	3.553884

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	1.779723
S1	N9	1.682375
S1	O6	1.447376
S1	O5	1.441168
F2	C20	1.339223
F3	C20	1.341776
F4	C20	1.338605
O7	C23	1.202122
O8	C28	1.420122
O8	C26	1.310318
N9	C23	1.367799
N9	H37	1.027261
N10	C23	1.395912
N10	C24	1.365999
N10	H38	1.009632
N11	C25	1.337468
N11	C24	1.322475
N12	C24	1.327965
N12	C26	1.319317
N13	C26	1.330730
N13	C25	1.315307
C14	C15	1.507378
C14	C16	1.398124
C14	C18	1.392194
C15	C17	1.530715
C15	H30	1.091789
C15	H29	1.086070
C16	C19	1.389226
C17	C20	1.506152
C17	H31	1.092344
C17	H32	1.090590
C18	C21	1.384244
C18	H33	1.083802
C19	C22	1.382903
C19	H34	1.079945
C21	C22	1.384791
C21	H35	1.081907
C22	H36	1.081135
C25	C27	1.488756
C27	H40	1.089910
C27	H39	1.089817
C27	H41	1.085606
C28	H42	1.090066
C28	H43	1.089992
C28	H44	1.086164

Total SCF energy

	Value	Units
Total Energy	-1853.85820666	Eh
Nuclear Repulsion	3075.25148946	Eh
Electronic Energy	-4929.10969612	Eh
One Electron Energy	-8661.82427546	Eh
Two Electron Energy	3732.71457934	Eh
Potential Energy	-3701.30213956	Eh
Kinetic Energy	1847.44393290	Eh
Virial Ratio	2.00347197
Dispersion correction	-0.025151780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16917	2.32457	0.15540
y	5.03671	-6.09578	-1.05907
z	7.46360	-6.09564	1.36796
μ [Debye]			4.41505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85820666	Eh
Final Single Point Energy	-1853.88335844
Nuclear Repulsion	3075.25148946	Eh
Dispersion correction	-0.025151780	Eh

Report data

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