prosulfuron_CONF491_water

Title:	prosulfuron_CONF491_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427001
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_CONF491_water
S	1.059377	1.679711	-1.564355
F	0.367107	-3.108176	1.130659
F	2.114566	-4.349002	1.324500
F	1.491693	-3.658933	-0.615852
O	0.987769	3.024899	-2.098032
O	1.060501	0.565805	-2.495606
O	-0.027392	3.209270	0.725626
O	-3.163134	-1.913997	-1.153861
N	-0.279094	1.390613	-0.610085
N	-1.897439	1.966013	0.958289
N	-3.960189	1.069206	1.318669
N	-2.467283	0.008278	-0.154961
N	-4.602575	-0.902903	0.207001
C	2.756847	0.381417	0.217038
C	1.929045	-0.872775	0.084122
C	2.431652	1.575687	-0.448973
C	2.477782	-2.072887	0.844361
C	3.881077	0.420934	1.035039
C	3.179779	2.735909	-0.299906
C	1.616679	-3.292021	0.669780
C	4.641515	1.572358	1.185649
C	4.294637	2.734526	0.520931
C	-0.680127	2.251855	0.373212
C	-2.801283	0.974825	0.690281
C	-4.834594	0.107078	1.034952
C	-3.402729	-0.905451	-0.349911
C	-6.153679	0.159432	1.713825
C	-1.881966	-2.022439	-1.773337
H	0.920270	-0.654944	0.443847
H	1.841723	-1.128410	-0.971350
H	3.481908	-2.323435	0.498326
H	2.540681	-1.868168	1.914461
H	4.185599	-0.462699	1.577107
H	2.902287	3.641418	-0.818799
H	5.509084	1.552807	1.831118
H	4.879578	3.635811	0.637551
H	-0.888014	0.592157	-0.832876
H	-2.194880	2.641608	1.651301
H	-6.478176	1.186641	1.864048
H	-6.908993	-0.385905	1.154201
H	-6.068755	-0.303594	2.699636
H	-1.671534	-1.169498	-2.418235
H	-1.923592	-2.921737	-2.379967
H	-1.092215	-2.134292	-1.030917

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	1.771450
S1	N9	1.669046
S1	O6	1.451901
S1	O5	1.448955
F2	C20	1.344485
F3	C20	1.339313
F4	C20	1.342794
O7	C23	1.211157
O8	C28	1.427201
O8	C26	1.311833
N9	C23	1.367274
N9	H37	1.028568
N10	C23	1.380532
N10	C24	1.367924
N10	H38	1.012505
N11	C25	1.330703
N11	C24	1.321682
N12	C24	1.326726
N12	C26	1.322106
N13	C25	1.326423
N13	C26	1.322795
C14	C15	1.508615
C14	C16	1.405562
C14	C18	1.390892
C15	C17	1.522939
C15	H29	1.092922
C15	H30	1.089493
C16	C19	1.388535
C17	C20	1.502752
C17	H32	1.091320
C17	H31	1.091230
C18	C21	1.388066
C18	H33	1.080453
C19	C22	1.384443
C19	H34	1.079907
C21	C22	1.383043
C21	H35	1.081521
C22	H36	1.080773
C25	C27	1.484451
C27	H41	1.092442
C27	H39	1.087669
C27	H40	1.086771
C28	H42	1.089809
C28	H44	1.089681
C28	H43	1.085573

Solvation input


CPCM Dielectric	-0.04842403Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88339970	Eh
Nuclear Repulsion	3049.81246446	Eh
Electronic Energy	-4903.69586416	Eh
One Electron Energy	-8610.70498280	Eh
Two Electron Energy	3707.00911864	Eh
Potential Energy	-3701.26691509	Eh
Kinetic Energy	1847.38351539	Eh
Virial Ratio	2.00351843
Dispersion correction	-0.024722726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.55342	5.18104	0.62762
y	9.80063	-10.63227	-0.83163
z	3.72387	-1.51140	2.21247
μ [Debye]			6.21601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8833997	Eh
Final Single Point Energy	-1853.90812242
CPCM Dielectric	-0.04842403	Eh
Nuclear Repulsion	3049.81246446	Eh
Dispersion correction	-0.024722726	Eh

Report data

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