prosulfuron_CONF476_octanol

Title:	prosulfuron_CONF476_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427072
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_CONF476_octanol
S	0.613217	-0.238479	1.014363
F	4.759060	-4.005443	-0.149173
F	4.592157	-3.160866	-2.121549
F	2.831772	-3.837223	-1.091103
O	0.827710	-1.608458	0.602294
O	0.389789	0.046892	2.420437
O	-0.159212	0.020216	-1.861068
O	-4.449132	1.248093	2.563616
N	-0.773432	0.358776	0.297462
N	-2.292307	0.627301	-1.441853
N	-4.527237	1.071900	-1.386044
N	-3.312531	0.945175	0.619725
N	-5.620184	1.373394	0.675052
C	2.861986	0.451083	-0.527635
C	3.003525	-0.900309	-1.177203
C	1.896423	0.829370	0.411757
C	3.837391	-1.842130	-0.305809
C	3.809260	1.418844	-0.865678
C	1.874436	2.107406	0.969324
C	4.002101	-3.205714	-0.915620
C	3.798532	2.689455	-0.319765
C	2.823049	3.040751	0.601546
C	-1.006676	0.306417	-1.045888
C	-3.411272	0.889878	-0.701878
C	-5.608858	1.308846	-0.648631
C	-4.446125	1.185670	1.255787
C	-6.898543	1.481799	-1.367216
C	-3.222358	1.053705	3.269207
H	2.035649	-1.334298	-1.406620
H	3.511064	-0.746704	-2.130289
H	4.832995	-1.422907	-0.143499
H	3.381373	-1.968362	0.676790
H	4.573713	1.160368	-1.587855
H	1.116650	2.384687	1.689643
H	4.551804	3.406877	-0.616788
H	2.800696	4.031168	1.034492
H	-1.561519	0.596420	0.914376
H	-2.435924	0.606592	-2.443951
H	-6.758645	2.036972	-2.292995
H	-7.296564	0.500539	-1.635973
H	-7.634265	1.983765	-0.744037
H	-3.472420	1.147839	4.322029
H	-2.487369	1.815730	3.009528
H	-2.810972	0.060139	3.090766

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	1.774839
S1	N9	1.671364
S1	O6	1.452033
S1	O5	1.446600
F2	C20	1.341639
F3	C20	1.343295
F4	C20	1.341368
O7	C23	1.210217
O8	C28	1.428503
O8	C26	1.309321
N9	C23	1.364454
N9	H37	1.028659
N10	C23	1.382969
N10	C24	1.366965
N10	H38	1.012549
N11	C25	1.330348
N11	C24	1.321587
N12	C24	1.326440
N12	C26	1.321911
N13	C25	1.325304
N13	C26	1.323219
C14	C15	1.506065
C14	C16	1.399239
C14	C18	1.395766
C15	C17	1.530257
C15	H30	1.090671
C15	H29	1.085248
C16	C19	1.394539
C17	C20	1.502784
C17	H31	1.092392
C17	H32	1.090591
C18	C21	1.382964
C18	H33	1.082930
C19	C22	1.380674
C19	H34	1.081658
C21	C22	1.387008
C21	H35	1.081821
C22	H36	1.081142
C25	C27	1.486460
C27	H40	1.092484
C27	H39	1.088511
C27	H41	1.087018
C28	H43	1.090103
C28	H44	1.090070
C28	H42	1.086198

Solvation input


CPCM Dielectric	-0.03852457Eh
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	-1853.88867291	Eh
Nuclear Repulsion	2962.45037142	Eh
Electronic Energy	-4816.33904433	Eh
One Electron Energy	-8437.03988252	Eh
Two Electron Energy	3620.70083819	Eh
Potential Energy	-3701.28979053	Eh
Kinetic Energy	1847.40111762	Eh
Virial Ratio	2.00351172
Dispersion correction	-0.023605449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.55305	18.00327	-0.54978
y	24.06231	-20.94753	3.11477
z	4.87146	-4.96474	-0.09328
μ [Debye]			8.04301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88867291	Eh
Final Single Point Energy	-1853.91227836
CPCM Dielectric	-0.03852457	Eh
Nuclear Repulsion	2962.45037142	Eh
Dispersion correction	-0.023605449	Eh

Report data

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