prosulfuron_CONF419_octanol

Title:	prosulfuron_CONF419_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427109
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_CONF419_octanol
S	1.162079	1.505845	1.588064
F	0.462760	-2.757063	-2.593761
F	-0.087454	-2.472020	-0.533970
F	1.666732	-3.616400	-1.029010
O	1.188696	0.436606	2.570892
O	0.916134	2.861328	2.034116
O	0.187123	2.757332	-0.919830
O	-3.250214	-1.754874	1.784766
N	-0.047003	1.030691	0.536730
N	-1.664832	1.473188	-1.075783
N	-3.744587	0.589710	-1.359937
N	-2.382602	-0.179958	0.392296
N	-4.547078	-1.051085	0.120970
C	3.134260	0.314033	0.033574
C	2.441080	-1.023895	0.029282
C	2.635997	1.489188	0.606730
C	1.787302	-1.271341	-1.333595
C	4.346624	0.412635	-0.644850
C	3.307164	2.702348	0.495973
C	0.962750	-2.527283	-1.371840
C	5.028610	1.612739	-0.757728
C	4.506124	2.764247	-0.190282
C	-0.459168	1.827104	-0.499857
C	-2.624240	0.590777	-0.659855
C	-4.678909	-0.253861	-0.929307
C	-3.381531	-0.972940	0.742728
C	-5.950199	-0.312908	-1.697074
C	-2.036598	-1.719354	2.535760
H	3.191740	-1.792732	0.218100
H	1.714565	-1.111634	0.832101
H	1.139939	-0.438096	-1.611826
H	2.551253	-1.343362	-2.110294
H	4.766820	-0.479708	-1.093181
H	2.903210	3.600271	0.940269
H	5.969651	1.646639	-1.290399
H	5.026076	3.708316	-0.276410
H	-0.704697	0.314399	0.874423
H	-1.923863	2.040519	-1.873564
H	-5.812404	-0.944241	-2.577978
H	-6.752533	-0.739583	-1.100501
H	-6.238513	0.675399	-2.050441
H	-1.187392	-2.052146	1.939421
H	-2.181522	-2.414148	3.358035
H	-1.843615	-0.726175	2.941601

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	1.770799
S1	N9	1.671213
S1	O5	1.452560
S1	O6	1.448028
F2	C20	1.340104
F3	C20	1.344622
F4	C20	1.341379
O7	C23	1.208054
O8	C28	1.427627
O8	C26	1.309392
N9	C23	1.370644
N9	H37	1.029404
N10	C23	1.382235
N10	C24	1.368250
N10	H38	1.012628
N11	C25	1.330418
N11	C24	1.321096
N12	C24	1.326440
N12	C26	1.322680
N13	C25	1.325152
N13	C26	1.323325
C14	C15	1.506840
C14	C16	1.399201
C14	C18	1.392770
C15	C17	1.531695
C15	H29	1.090987
C15	H30	1.086297
C16	C19	1.390859
C17	C20	1.502910
C17	H32	1.091819
C17	H31	1.091233
C18	C21	1.384953
C18	H33	1.083440
C19	C22	1.382853
C19	H34	1.080205
C21	C22	1.385986
C21	H35	1.081871
C22	H36	1.081219
C25	C27	1.486315
C27	H39	1.092502
C27	H41	1.088459
C27	H40	1.087056
C28	H44	1.090116
C28	H42	1.089735
C28	H43	1.086222

Solvation input


CPCM Dielectric	-0.03822310Eh
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	-1853.88801290	Eh
Nuclear Repulsion	3104.83942216	Eh
Electronic Energy	-4958.72743506	Eh
One Electron Energy	-8721.06985383	Eh
Two Electron Energy	3762.34241877	Eh
Potential Energy	-3701.28682321	Eh
Kinetic Energy	1847.39881031	Eh
Virial Ratio	2.00351262
Dispersion correction	-0.026009948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31568	2.13362	0.81793
y	7.62564	-8.24120	-0.61555
z	1.36893	-2.97977	-1.61085
μ [Debye]			4.85127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8880129	Eh
Final Single Point Energy	-1853.91402285
CPCM Dielectric	-0.0382231	Eh
Nuclear Repulsion	3104.83942216	Eh
Dispersion correction	-0.026009948	Eh

Report data

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