prosulfuron_CONF510_water

Title:	prosulfuron_CONF510_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426994
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_CONF510_water
S	1.089270	1.589962	1.699311
F	0.283286	-2.992138	-1.128438
F	1.662465	-3.740743	0.339538
F	1.977108	-4.167198	-1.746209
O	1.106932	0.402070	2.533098
O	1.043871	2.889317	2.336793
O	-0.057130	3.304598	-0.426616
O	-3.212172	-1.904054	1.183125
N	-0.282151	1.387295	0.767371
N	-1.927252	2.076558	-0.724125
N	-3.983178	1.196196	-1.149564
N	-2.499907	0.059057	0.277543
N	-4.631439	-0.833258	-0.151558
C	2.765495	0.408935	-0.181566
C	1.984724	-0.876718	-0.064065
C	2.429869	1.566897	0.540363
C	2.417976	-1.966346	-1.036330
C	3.867494	0.508402	-1.024746
C	3.146631	2.750244	0.419760
C	1.588712	-3.211206	-0.891640
C	4.598225	1.682309	-1.145630
C	4.240285	2.808438	-0.426774
C	-0.702439	2.321079	-0.137199
C	-2.829351	1.069160	-0.516699
C	-4.856395	0.217115	-0.930049
C	-3.439327	-0.861264	0.420462
C	-6.164791	0.294649	-1.626875
C	-1.947057	-2.034901	1.830807
H	2.074212	-1.246948	0.957263
H	0.927274	-0.660421	-0.230520
H	2.330518	-1.626918	-2.070145
H	3.459151	-2.248413	-0.870702
H	4.179102	-0.345772	-1.608209
H	2.861974	3.628286	0.980116
H	5.450881	1.709329	-1.810488
H	4.800491	3.727957	-0.520596
H	-0.886028	0.575221	0.945564
H	-2.230984	2.798528	-1.365385
H	-6.456972	1.326188	-1.807249
H	-6.081507	-0.198955	-2.597942
H	-6.942887	-0.215046	-1.064241
H	-1.139133	-2.133360	1.105738
H	-2.008702	-2.949288	2.412767
H	-1.749106	-1.200314	2.502590

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	1.772258
S1	N9	1.670444
S1	O5	1.451413
S1	O6	1.448022
F2	C20	1.344694
F3	C20	1.342255
F4	C20	1.339799
O7	C23	1.211402
O8	C28	1.427280
O8	C26	1.311741
N9	C23	1.366324
N9	H37	1.027562
N10	C23	1.380014
N10	C24	1.368086
N10	H38	1.012279
N11	C25	1.330148
N11	C24	1.322109
N12	C24	1.326522
N12	C26	1.322848
N13	C25	1.326626
N13	C26	1.322544
C14	C15	1.508746
C14	C16	1.405241
C14	C18	1.391132
C15	C17	1.523252
C15	H30	1.092104
C15	H29	1.090041
C16	C19	1.388742
C17	C20	1.502761
C17	H31	1.091620
C17	H32	1.091348
C18	C21	1.388034
C18	H33	1.080343
C19	C22	1.384227
C19	H34	1.079808
C21	C22	1.383127
C21	H35	1.081568
C22	H36	1.080809
C25	C27	1.484412
C27	H40	1.092498
C27	H39	1.087188
C27	H41	1.087097
C28	H42	1.090028
C28	H44	1.089501
C28	H43	1.085625

Solvation input


CPCM Dielectric	-0.04829903Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88388264	Eh
Nuclear Repulsion	3044.86238623	Eh
Electronic Energy	-4898.74626887	Eh
One Electron Energy	-8600.85331535	Eh
Two Electron Energy	3702.10704648	Eh
Potential Energy	-3701.26697940	Eh
Kinetic Energy	1847.38309676	Eh
Virial Ratio	2.00351892
Dispersion correction	-0.024463301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.75180	5.31131	0.55952
y	10.13197	-10.78420	-0.65223
z	-2.94498	0.68820	-2.25678
μ [Debye]			6.13806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88388264	Eh
Final Single Point Energy	-1853.90834594
CPCM Dielectric	-0.04829903	Eh
Nuclear Repulsion	3044.86238623	Eh
Dispersion correction	-0.024463301	Eh

Report data

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