prosulfuron_CONF423_octanol

Title:	prosulfuron_CONF423_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427105
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_CONF423_octanol
S	1.364527	1.815216	1.595110
F	0.715610	-0.941327	-1.186209
F	-0.277429	-2.741353	-0.552869
F	1.803362	-2.794241	-1.105674
O	1.381805	0.977502	2.779074
O	1.423084	3.251540	1.750839
O	0.115524	2.787641	-0.940864
O	-5.105176	-1.475905	-1.573918
N	-0.072388	1.397633	0.847741
N	-1.644935	1.382853	-0.866326
N	-2.102454	-0.290611	0.683868
N	-3.398113	-0.009620	-1.256640
N	-3.890055	-1.743921	0.263728
C	3.057036	-0.012284	0.316145
C	2.648064	-1.194924	1.164072
C	2.613784	1.314417	0.438574
C	1.251158	-1.786512	0.963517
C	4.020770	-0.251408	-0.661486
C	3.129514	2.334884	-0.355081
C	0.879156	-2.063961	-0.465333
C	4.529680	0.753697	-1.467937
C	4.088902	2.055889	-1.311612
C	-0.479957	1.919677	-0.346802
C	-2.401171	0.324603	-0.450903
C	-2.878804	-1.328752	0.999541
C	-4.101944	-1.048105	-0.850065
C	-2.550122	-2.080186	2.238813
C	-5.400259	-0.817223	-2.805614
H	3.376359	-1.984078	0.978615
H	2.744677	-0.954317	2.221134
H	1.213996	-2.732314	1.507060
H	0.475712	-1.161778	1.401398
H	4.396160	-1.259471	-0.782142
H	2.789023	3.351925	-0.231162
H	5.278831	0.514974	-2.211152
H	4.485178	2.854012	-1.923927
H	-0.664086	0.677402	1.283351
H	-1.932345	1.797418	-1.744011
H	-1.870414	-2.900341	1.995672
H	-2.057202	-1.445249	2.971759
H	-3.443145	-2.519815	2.677160
H	-4.554915	-0.855934	-3.492076
H	-5.689329	0.220989	-2.644421
H	-6.237053	-1.361704	-3.234039

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	1.774547
S1	N9	1.672621
S1	O5	1.450460
S1	O6	1.445928
F2	C20	1.344142
F3	C20	1.343209
F4	C20	1.340710
O7	C23	1.208664
O8	C28	1.427589
O8	C26	1.308988
N9	C23	1.365861
N9	H37	1.028881
N10	C23	1.383929
N10	C24	1.365417
N10	H38	1.012324
N11	C25	1.334206
N11	C24	1.324925
N12	C24	1.324693
N12	C26	1.318762
N13	C26	1.330260
N13	C25	1.317731
C14	C15	1.511581
C14	C16	1.404136
C14	C18	1.393458
C15	C17	1.530211
C15	H29	1.089758
C15	H30	1.088396
C16	C19	1.391840
C17	C20	1.502323
C17	H31	1.091495
C17	H32	1.087818
C18	C21	1.385492
C18	H33	1.082435
C19	C22	1.383190
C19	H34	1.079658
C21	C22	1.383628
C21	H35	1.081936
C22	H36	1.081187
C25	C27	1.486096
C27	H39	1.092600
C27	H40	1.087807
C27	H41	1.087618
C28	H43	1.089692
C28	H42	1.089649
C28	H44	1.086385

Solvation input


CPCM Dielectric	-0.03827818Eh
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	-1853.88428861	Eh
Nuclear Repulsion	3178.71997795	Eh
Electronic Energy	-5032.60426655	Eh
One Electron Energy	-8869.67302892	Eh
Two Electron Energy	3837.06876236	Eh
Potential Energy	-3701.28733426	Eh
Kinetic Energy	1847.40304565	Eh
Virial Ratio	2.00350830
Dispersion correction	-0.028056869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.64892	3.30936	-0.33956
y	-1.35266	-0.52841	-1.88107
z	1.69080	-2.96375	-1.27295
μ [Debye]			5.83737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88428861	Eh
Final Single Point Energy	-1853.91234548
CPCM Dielectric	-0.03827818	Eh
Nuclear Repulsion	3178.71997795	Eh
Dispersion correction	-0.028056869	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License