prosulfuron_CONF475_octanol

Title:	prosulfuron_CONF475_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427073
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_CONF475_octanol
S	0.913254	0.594963	1.294854
F	5.330065	-3.077555	0.127168
F	3.621102	-4.085092	-0.707402
F	3.552134	-3.332547	1.307543
O	1.264617	-0.764584	1.644426
O	0.692454	1.568330	2.347832
O	0.122677	-0.811825	-1.186826
O	-6.598444	0.014883	-1.107571
N	-0.540698	0.592016	0.467982
N	-2.066905	-0.297912	-1.048295
N	-3.157722	1.018107	0.530613
N	-4.332861	-0.163780	-1.126906
N	-5.496443	1.135577	0.459978
C	3.313807	0.731757	-0.155497
C	3.879372	-0.550958	0.398964
C	2.058784	1.281455	0.123649
C	3.455458	-1.749946	-0.451026
C	4.115962	1.441446	-1.051260
C	1.650314	2.494827	-0.427284
C	3.987821	-3.054205	0.069559
C	3.712008	2.633053	-1.624483
C	2.471608	3.168505	-1.309165
C	-0.758981	-0.212530	-0.613659
C	-3.217726	0.213632	-0.517189
C	-4.333105	1.455564	0.988975
C	-5.434170	0.326043	-0.595021
C	-4.306414	2.376981	2.154390
C	-6.646216	-0.865089	-2.230315
H	4.965944	-0.457519	0.378676
H	3.603088	-0.692536	1.440416
H	2.369687	-1.821915	-0.501260
H	3.814050	-1.625567	-1.475308
H	5.093666	1.043296	-1.293111
H	0.684519	2.917325	-0.182272
H	4.370411	3.148538	-2.310948
H	2.147383	4.105794	-1.739569
H	-1.347301	1.067887	0.896782
H	-2.194636	-0.893415	-1.856892
H	-3.984158	3.368541	1.829810
H	-5.291010	2.469250	2.604701
H	-3.592323	2.036362	2.902658
H	-7.700490	-0.982319	-2.464319
H	-6.218781	-1.838943	-1.993375
H	-6.129940	-0.443065	-3.091981

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	1.776297
S1	N9	1.672633
S1	O6	1.450848
S1	O5	1.447074
F2	C20	1.343683
F3	C20	1.341968
F4	C20	1.341604
O7	C23	1.210370
O8	C28	1.427301
O8	C26	1.309604
N9	C23	1.365609
N9	H37	1.030015
N10	C23	1.380892
N10	C24	1.366799
N10	H38	1.012308
N11	C25	1.335286
N11	C24	1.322373
N12	C24	1.325791
N12	C26	1.317463
N13	C26	1.331257
N13	C25	1.317416
C14	C15	1.507531
C14	C16	1.398275
C14	C18	1.396246
C15	C17	1.529627
C15	H29	1.090771
C15	H30	1.086738
C16	C19	1.393789
C17	C20	1.501836
C17	H32	1.092342
C17	H31	1.089312
C18	C21	1.382639
C18	H33	1.083015
C19	C22	1.380609
C19	H34	1.082264
C21	C22	1.387345
C21	H35	1.081875
C22	H36	1.081148
C25	C27	1.485905
C27	H39	1.091967
C27	H41	1.088968
C27	H40	1.086611
C28	H43	1.089602
C28	H44	1.089547
C28	H42	1.086275

Solvation input


CPCM Dielectric	-0.03971311Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88912133	Eh
Nuclear Repulsion	2939.65784866	Eh
Electronic Energy	-4793.54696998	Eh
One Electron Energy	-8391.82217685	Eh
Two Electron Energy	3598.27520687	Eh
Potential Energy	-3701.28730110	Eh
Kinetic Energy	1847.39817977	Eh
Virial Ratio	2.00351356
Dispersion correction	-0.022763562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.00309	19.44850	-1.55459
y	21.01204	-18.96760	2.04444
z	-7.19898	4.64646	-2.55252
μ [Debye]			9.20392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88912133	Eh
Final Single Point Energy	-1853.91188489
CPCM Dielectric	-0.03971311	Eh
Nuclear Repulsion	2939.65784866	Eh
Dispersion correction	-0.022763562	Eh

Report data

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