prosulfuron_CONF519_octanol

Title:	prosulfuron_CONF519_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427051
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_CONF519_octanol
S	0.945189	2.084653	-1.063231
F	2.855640	-4.431160	-0.958180
F	1.884584	-3.131047	-2.371449
F	0.994091	-3.478774	-0.445505
O	0.736699	3.516885	-1.015965
O	0.876883	1.409517	-2.346085
O	0.186061	2.446918	1.771405
O	-5.709519	-0.886594	1.978163
N	-0.233502	1.322514	-0.156344
N	-1.658097	1.149956	1.674697
N	-2.526957	0.016398	-0.161774
N	-3.681600	0.135366	1.881682
N	-4.630744	-0.993134	0.040845
C	2.952609	0.392439	-0.121809
C	2.190751	-0.804997	-0.636152
C	2.466311	1.705954	-0.233995
C	2.939177	-2.125379	-0.500715
C	4.181426	0.244759	0.514776
C	3.168230	2.798885	0.256859
C	2.167732	-3.284990	-1.068362
C	4.895340	1.330420	1.001975
C	4.393160	2.612301	0.873584
C	-0.514607	1.701011	1.127624
C	-2.647495	0.404369	1.097067
C	-3.555424	-0.680028	-0.652569
C	-4.635850	-0.563931	1.301246
C	-3.454127	-1.130945	-2.064624
C	-5.825370	-0.460619	3.335589
H	1.242426	-0.870439	-0.096748
H	1.941034	-0.639984	-1.683690
H	3.896757	-2.081733	-1.023853
H	3.149291	-2.355332	0.545723
H	4.609551	-0.739295	0.640065
H	2.769635	3.798070	0.161727
H	5.849287	1.164818	1.484893
H	4.941006	3.464352	1.251543
H	-0.922036	0.730393	-0.646164
H	-1.826369	1.417214	2.636482
H	-2.722515	-1.937677	-2.143329
H	-4.409852	-1.497145	-2.429513
H	-3.106335	-0.319940	-2.703502
H	-5.791879	0.625226	3.418401
H	-5.044622	-0.895790	3.958858
H	-6.794955	-0.817565	3.671211

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	1.773375
S1	N9	1.671111
S1	O6	1.451271
S1	O5	1.448099
F2	C20	1.341292
F3	C20	1.342351
F4	C20	1.342735
O7	C23	1.209036
O8	C28	1.427404
O8	C26	1.309616
N9	C23	1.367792
N9	H37	1.031799
N10	C23	1.382216
N10	C24	1.366918
N10	H38	1.012311
N11	C25	1.335527
N11	C24	1.322774
N12	C24	1.325653
N12	C26	1.317769
N13	C26	1.331485
N13	C25	1.317259
C14	C15	1.509579
C14	C16	1.405131
C14	C18	1.391776
C15	C17	1.523776
C15	H29	1.092959
C15	H30	1.089460
C16	C19	1.388570
C17	C20	1.504011
C17	H31	1.092034
C17	H32	1.091814
C18	C21	1.387694
C18	H33	1.080440
C19	C22	1.384058
C19	H34	1.079953
C21	C22	1.382710
C21	H35	1.081965
C22	H36	1.081193
C25	C27	1.485761
C27	H39	1.091910
C27	H41	1.089428
C27	H40	1.086580
C28	H43	1.089681
C28	H42	1.089513
C28	H44	1.086346

Solvation input


CPCM Dielectric	-0.04171891Eh
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	-1853.89015562	Eh
Nuclear Repulsion	2974.44226716	Eh
Electronic Energy	-4828.33242278	Eh
One Electron Energy	-8460.68273105	Eh
Two Electron Energy	3632.35030827	Eh
Potential Energy	-3701.27498236	Eh
Kinetic Energy	1847.38482674	Eh
Virial Ratio	2.00352137
Dispersion correction	-0.022319913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.57671	7.78402	0.20731
y	9.13137	-10.26785	-1.13647
z	10.03502	-7.70469	2.33033
μ [Debye]			6.61112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.89015562	Eh
Final Single Point Energy	-1853.91247553
CPCM Dielectric	-0.04171891	Eh
Nuclear Repulsion	2974.44226716	Eh
Dispersion correction	-0.022319913	Eh

Report data

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