prosulfuron_CONF534_octanol

Title:	prosulfuron_CONF534_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427047
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_CONF534_octanol
S	1.106329	0.461669	1.460801
F	3.865670	-2.066754	0.376548
F	3.979930	-3.932887	-0.688655
F	2.203413	-3.433756	0.414320
O	1.131788	-0.961398	1.738111
O	1.181575	1.390495	2.569750
O	-0.012600	2.874479	0.166043
O	-6.443716	0.986321	-0.820451
N	-0.342637	0.679646	0.648958
N	-2.055940	1.998467	-0.214136
N	-2.847763	-0.113243	0.355521
N	-4.254430	1.534663	-0.554478
N	-5.125565	-0.570067	0.056547
C	2.542008	0.177798	-0.909088
C	1.746555	-1.025758	-1.357260
C	2.340986	0.905325	0.267667
C	2.592504	-2.274444	-1.613081
C	3.542894	0.641045	-1.762128
C	3.107390	2.023454	0.583420
C	3.154649	-2.917950	-0.375887
C	4.317317	1.746483	-1.457564
C	4.105222	2.440162	-0.275978
C	-0.743220	1.911732	0.211814
C	-3.077858	1.095681	-0.129926
C	-3.912207	-0.915344	0.436098
C	-5.234361	0.661819	-0.436343
C	-3.698056	-2.266299	1.016017
C	-6.667229	2.281507	-1.377576
H	0.930410	-1.271097	-0.685068
H	1.274538	-0.768458	-2.307687
H	1.977961	-3.018475	-2.123361
H	3.423051	-2.049839	-2.284359
H	3.716975	0.124649	-2.698176
H	2.927687	2.574038	1.494942
H	5.084874	2.069171	-2.148414
H	4.701957	3.307069	-0.027949
H	-1.061059	-0.056727	0.728154
H	-2.313251	2.906791	-0.579574
H	-2.790091	-2.719114	0.620002
H	-3.569648	-2.181831	2.097254
H	-4.546006	-2.917641	0.822075
H	-6.088726	2.428639	-2.289198
H	-6.428023	3.070846	-0.665539
H	-7.726942	2.318580	-1.613877

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	1.773352
S1	N9	1.675143
S1	O5	1.450058
S1	O6	1.448498
F2	C20	1.340240
F3	C20	1.344994
F4	C20	1.339900
O7	C23	1.209455
O8	C28	1.427534
O8	C26	1.309725
N9	C23	1.367332
N9	H37	1.031818
N10	C23	1.382820
N10	C24	1.366174
N10	H38	1.012327
N11	C25	1.335253
N11	C24	1.322913
N12	C24	1.325621
N12	C26	1.317603
N13	C26	1.331285
N13	C25	1.317389
C14	C15	1.510679
C14	C16	1.398019
C14	C18	1.394291
C15	C17	1.529801
C15	H30	1.091932
C15	H29	1.085415
C16	C19	1.391865
C17	C20	1.503581
C17	H31	1.091618
C17	H32	1.091270
C18	C21	1.383649
C18	H33	1.083123
C19	C22	1.381260
C19	H34	1.079958
C21	C22	1.386478
C21	H35	1.081917
C22	H36	1.081267
C25	C27	1.485680
C27	H40	1.092107
C27	H39	1.089160
C27	H41	1.086683
C28	H42	1.089664
C28	H43	1.089620
C28	H44	1.086372

Solvation input


CPCM Dielectric	-0.04493521Eh
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	-1853.88743190	Eh
Nuclear Repulsion	3005.35308013	Eh
Electronic Energy	-4859.24051204	Eh
One Electron Energy	-8523.54480212	Eh
Two Electron Energy	3664.30429008	Eh
Potential Energy	-3701.29039836	Eh
Kinetic Energy	1847.40296645	Eh
Virial Ratio	2.00351004
Dispersion correction	-0.023322628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14970	17.61537	-1.53433
y	12.05718	-11.30090	0.75628
z	-11.41187	7.94217	-3.46970
μ [Debye]			9.83283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8874319	Eh
Final Single Point Energy	-1853.91075453
CPCM Dielectric	-0.04493521	Eh
Nuclear Repulsion	3005.35308013	Eh
Dispersion correction	-0.023322628	Eh

Report data

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