prosulfuron_CONF484_octanol

Title:	prosulfuron_CONF484_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427064
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_CONF484_octanol
S	0.800901	0.226832	1.212520
F	3.357858	-3.756322	0.196499
F	5.273923	-3.369370	1.096977
F	5.039844	-3.241033	-1.038920
O	1.118274	-1.182096	1.299895
O	0.657637	0.989821	2.438771
O	-0.136435	-0.609144	-1.472554
O	-6.769197	0.717149	-1.045216
N	-0.683537	0.426629	0.470667
N	-2.282118	0.012517	-1.166685
N	-3.254599	0.971278	0.716269
N	-4.528957	0.354066	-1.159045
N	-5.574543	1.292462	0.735625
C	2.867672	0.456072	-0.683937
C	3.112099	-1.025170	-0.804342
C	1.926219	1.083710	0.138790
C	4.095524	-1.505637	0.265053
C	3.686229	1.295318	-1.441759
C	1.803579	2.472161	0.187713
C	4.437554	-2.962527	0.129632
C	3.574952	2.673211	-1.401790
C	2.624673	3.268843	-0.585495
C	-0.966879	-0.095736	-0.756651
C	-3.384486	0.468012	-0.500039
C	-4.386915	1.370693	1.300268
C	-5.583182	0.780051	-0.493174
C	-4.275462	1.950883	2.663556
C	-6.888821	0.184992	-2.364373
H	2.184428	-1.586145	-0.758131
H	3.535662	-1.201406	-1.793982
H	5.026862	-0.937815	0.206451
H	3.686832	-1.345839	1.263389
H	4.428807	0.843070	-2.087488
H	1.064875	2.940662	0.824260
H	4.228920	3.281984	-2.011997
H	2.523442	4.344597	-0.546118
H	-1.457402	0.830551	1.019852
H	-2.460540	-0.361640	-2.090284
H	-3.604557	1.357554	3.283587
H	-3.850268	2.954633	2.599193
H	-5.248204	2.021181	3.142611
H	-6.544972	-0.847909	-2.412406
H	-6.336794	0.784133	-3.088037
H	-7.948747	0.222938	-2.599527

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	1.775803
S1	N9	1.671473
S1	O6	1.451333
S1	O5	1.446872
F2	C20	1.341762
F3	C20	1.341935
F4	C20	1.343813
O7	C23	1.210678
O8	C28	1.427472
O8	C26	1.309709
N9	C23	1.363619
N9	H37	1.031322
N10	C23	1.381919
N10	C24	1.366422
N10	H38	1.012355
N11	C25	1.335188
N11	C24	1.322706
N12	C24	1.325551
N12	C26	1.317664
N13	C26	1.331385
N13	C25	1.317347
C14	C15	1.506094
C14	C16	1.398979
C14	C18	1.395945
C15	C17	1.530222
C15	H30	1.090803
C15	H29	1.085082
C16	C19	1.394715
C17	C20	1.502615
C17	H31	1.092358
C17	H32	1.090522
C18	C21	1.382957
C18	H33	1.083013
C19	C22	1.380851
C19	H34	1.081836
C21	C22	1.387136
C21	H35	1.081957
C22	H36	1.081224
C25	C27	1.485798
C27	H40	1.091992
C27	H39	1.089308
C27	H41	1.086583
C28	H42	1.089690
C28	H43	1.089676
C28	H44	1.086361

Solvation input


CPCM Dielectric	-0.03933446Eh
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	-1853.88977608	Eh
Nuclear Repulsion	2925.90090731	Eh
Electronic Energy	-4779.79068339	Eh
One Electron Energy	-8364.34938962	Eh
Two Electron Energy	3584.55870623	Eh
Potential Energy	-3701.28805510	Eh
Kinetic Energy	1847.39827902	Eh
Virial Ratio	2.00351386
Dispersion correction	-0.022543832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.83228	21.31620	-1.51609
y	22.37677	-19.74249	2.63428
z	-5.00041	3.03838	-1.96203
μ [Debye]			9.19538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88977608	Eh
Final Single Point Energy	-1853.91231991
CPCM Dielectric	-0.03933446	Eh
Nuclear Repulsion	2925.90090731	Eh
Dispersion correction	-0.022543832	Eh

Report data

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