prosulfuron_CONF520_octanol

Title:	prosulfuron_CONF520_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427050
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_CONF520_octanol
S	1.148460	1.611186	1.575188
F	2.779301	-4.374653	-1.183504
F	0.915892	-3.319701	-0.969153
F	2.125624	-3.725634	0.760763
O	1.259104	0.526277	2.531655
O	0.970825	2.959910	2.069019
O	-0.021434	2.919437	-0.807590
O	-5.979481	-0.284259	-1.235363
N	-0.173351	1.179288	0.644256
N	-1.877458	1.638120	-0.871820
N	-2.478082	-0.095321	0.558785
N	-3.934403	0.698188	-1.105341
N	-4.614286	-1.031253	0.347836
C	2.962836	0.414059	-0.170175
C	2.277346	-0.916060	0.027738
C	2.515177	1.595137	0.445315
C	2.913599	-2.068348	-0.739455
C	4.076952	0.536202	-0.995116
C	3.140839	2.818257	0.244369
C	2.183937	-3.366159	-0.530873
C	4.715473	1.751861	-1.196819
C	4.250531	2.898212	-0.578741
C	-0.639667	1.981019	-0.361026
C	-2.783925	0.707215	-0.447073
C	-3.433848	-0.952256	0.926715
C	-4.804908	-0.187576	-0.664535
C	-3.118071	-1.874559	2.047860
C	-6.286214	0.574866	-2.333136
H	2.270755	-1.152748	1.091503
H	1.231987	-0.816015	-0.274956
H	2.924669	-1.869394	-1.813085
H	3.948267	-2.218446	-0.424209
H	4.472030	-0.333008	-1.500995
H	2.769057	3.711571	0.724623
H	5.580580	1.794857	-1.845247
H	4.739188	3.850081	-0.734346
H	-0.804167	0.444578	1.002360
H	-2.187007	2.222426	-1.638563
H	-4.009999	-2.383974	2.402654
H	-2.400818	-2.627243	1.713970
H	-2.653950	-1.334878	2.872744
H	-5.608083	0.410945	-3.170234
H	-6.253915	1.624287	-2.041282
H	-7.297722	0.315758	-2.633074

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	1.773354
S1	N9	1.673426
S1	O5	1.450551
S1	O6	1.447232
F2	C20	1.340689
F3	C20	1.342455
F4	C20	1.341993
O7	C23	1.209239
O8	C28	1.427335
O8	C26	1.309509
N9	C23	1.367777
N9	H37	1.032456
N10	C23	1.382251
N10	C24	1.366995
N10	H38	1.012487
N11	C25	1.335365
N11	C24	1.322632
N12	C24	1.325518
N12	C26	1.317827
N13	C26	1.331549
N13	C25	1.317109
C14	C15	1.509398
C14	C16	1.405052
C14	C18	1.391654
C15	C17	1.523539
C15	H30	1.092890
C15	H29	1.089798
C16	C19	1.388472
C17	C20	1.503405
C17	H32	1.091992
C17	H31	1.091965
C18	C21	1.387883
C18	H33	1.080521
C19	C22	1.383951
C19	H34	1.080220
C21	C22	1.382864
C21	H35	1.081997
C22	H36	1.081228
C25	C27	1.485707
C27	H40	1.092002
C27	H41	1.089540
C27	H39	1.086701
C28	H43	1.089728
C28	H42	1.089709
C28	H44	1.086392

Solvation input


CPCM Dielectric	-0.04140675Eh
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	-1853.89009113	Eh
Nuclear Repulsion	2975.49266325	Eh
Electronic Energy	-4829.38275438	Eh
One Electron Energy	-8462.81128808	Eh
Two Electron Energy	3633.42853371	Eh
Potential Energy	-3701.28234980	Eh
Kinetic Energy	1847.39225867	Eh
Virial Ratio	2.00351730
Dispersion correction	-0.022318656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.52269	8.35682	-0.16587
y	11.74379	-11.98661	-0.24282
z	-4.62285	2.07507	-2.54778
μ [Debye]			6.51894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.89009113	Eh
Final Single Point Energy	-1853.91240979
CPCM Dielectric	-0.04140675	Eh
Nuclear Repulsion	2975.49266325	Eh
Dispersion correction	-0.022318656	Eh

Report data

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