prosulfuron_CONF443_octanol

Title:	prosulfuron_CONF443_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427088
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_CONF443_octanol
S	1.161475	1.747429	-1.325323
F	1.178020	-0.893359	1.813058
F	0.875461	-3.008899	2.071203
F	-0.174161	-1.953255	0.518588
O	1.050004	3.189853	-1.382715
O	1.110501	0.994793	-2.566525
O	0.299192	2.318110	1.446535
O	-3.326284	-1.447391	-2.053583
N	-0.108636	1.121624	-0.439096
N	-1.580761	1.073674	1.363871
N	-3.563204	-0.016500	1.624580
N	-2.412324	-0.162332	-0.417720
N	-4.447131	-1.300446	-0.136382
C	3.054395	0.009643	-0.239726
C	2.398883	-1.223645	-0.817701
C	2.604590	1.326972	-0.382874
C	2.134310	-2.338677	0.194843
C	4.236560	-0.166094	0.478431
C	3.282971	2.403312	0.182631
C	1.010181	-2.046688	1.147232
C	4.922077	0.894736	1.042600
C	4.442326	2.187589	0.901171
C	-0.408373	1.564291	0.820023
C	-2.547643	0.271063	0.828542
C	-4.492785	-0.804493	1.091945
C	-3.384313	-0.950297	-0.842764
C	-5.646016	-1.175785	1.953321
C	-2.194236	-1.146968	-2.869859
H	1.486362	-1.003267	-1.361286
H	3.079010	-1.633119	-1.567095
H	1.877363	-3.250514	-0.347715
H	3.026275	-2.570359	0.777326
H	4.639273	-1.164411	0.595134
H	2.910722	3.410354	0.067280
H	5.834577	0.709544	1.593404
H	4.965191	3.024297	1.343291
H	-0.800802	0.537779	-0.925360
H	-1.756780	1.379205	2.313053
H	-5.939597	-0.345006	2.592277
H	-6.495590	-1.501388	1.358309
H	-5.357181	-2.001494	2.608027
H	-1.271010	-1.512310	-2.419603
H	-2.115762	-0.078608	-3.071547
H	-2.359856	-1.672750	-3.805757

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	1.774141
S1	N9	1.670393
S1	O6	1.452461
S1	O5	1.447863
F2	C20	1.342260
F3	C20	1.340792
F4	C20	1.344094
O7	C23	1.208887
O8	C28	1.427618
O8	C26	1.310173
N9	C23	1.367910
N9	H37	1.027824
N10	C23	1.382378
N10	C24	1.365878
N10	H38	1.012560
N11	C25	1.329945
N11	C24	1.322019
N12	C24	1.326390
N12	C26	1.321482
N13	C25	1.325459
N13	C26	1.323315
C14	C15	1.511539
C14	C16	1.399347
C14	C18	1.394327
C15	C17	1.529229
C15	H30	1.091711
C15	H29	1.084779
C16	C19	1.392302
C17	C20	1.501988
C17	H31	1.091713
C17	H32	1.090213
C18	C21	1.383322
C18	H33	1.082790
C19	C22	1.380920
C19	H34	1.079819
C21	C22	1.386229
C21	H35	1.081821
C22	H36	1.081174
C25	C27	1.486529
C27	H41	1.092639
C27	H39	1.088416
C27	H40	1.087121
C28	H42	1.090207
C28	H43	1.090059
C28	H44	1.086178

Solvation input


CPCM Dielectric	-0.04110547Eh
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	-1853.88584230	Eh
Nuclear Repulsion	3179.23142363	Eh
Electronic Energy	-5033.11726593	Eh
One Electron Energy	-8870.74946188	Eh
Two Electron Energy	3837.63219594	Eh
Potential Energy	-3701.29259485	Eh
Kinetic Energy	1847.40675255	Eh
Virial Ratio	2.00350713
Dispersion correction	-0.027117487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36223	1.32650	0.96427
y	-2.14287	-0.17852	-2.32139
z	-5.44123	5.96907	0.52785
μ [Debye]			6.52866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8858423	Eh
Final Single Point Energy	-1853.91295979
CPCM Dielectric	-0.04110547	Eh
Nuclear Repulsion	3179.23142363	Eh
Dispersion correction	-0.027117487	Eh

Report data

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