prosulfuron_CONF444_water

Title:	prosulfuron_CONF444_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427017
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_CONF444_water
S	1.285052	1.537234	-1.661679
F	-0.445993	-1.669053	0.972735
F	0.943837	-0.401637	2.014406
F	0.552637	-2.392352	2.734702
O	1.280790	2.943261	-2.012355
O	1.284492	0.556294	-2.733490
O	0.226788	2.734190	0.819931
O	-3.107264	-1.849766	-1.892264
N	-0.096595	1.176590	-0.797919
N	-1.644013	1.476507	0.913645
N	-3.464531	0.221370	1.457588
N	-2.361643	-0.145308	-0.584777
N	-4.198518	-1.483879	0.012158
C	2.929582	-0.051302	-0.071921
C	2.196220	-1.325908	-0.425329
C	2.612075	1.233968	-0.527488
C	1.846090	-2.209773	0.771728
C	4.047680	-0.153542	0.754710
C	3.348801	2.354533	-0.151934
C	0.733192	-1.668733	1.622345
C	4.792859	0.950354	1.130008
C	4.440564	2.214074	0.682445
C	-0.450826	1.855617	0.333971
C	-2.514450	0.476694	0.576635
C	-4.292035	-0.766813	1.122976
C	-3.210854	-1.134038	-0.798152
C	-5.365662	-1.104425	2.090794
C	-2.030671	-1.584800	-2.793048
H	1.302705	-1.153103	-1.017740
H	2.852428	-1.912393	-1.071242
H	1.536481	-3.190368	0.406878
H	2.713303	-2.380967	1.408988
H	4.352807	-1.127672	1.113786
H	3.078856	3.337068	-0.508690
H	5.651357	0.820226	1.774840
H	5.010057	3.084720	0.975481
H	-0.759372	0.493065	-1.184209
H	-1.845655	1.946884	1.787127
H	-6.098970	-1.777938	1.657037
H	-4.926052	-1.590180	2.964306
H	-5.862981	-0.202524	2.444122
H	-2.155623	-2.284805	-3.613357
H	-1.066092	-1.768461	-2.318224
H	-2.071615	-0.568142	-3.181653

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	1.771821
S1	N9	1.668860
S1	O6	1.452936
S1	O5	1.449104
F2	C20	1.346280
F3	C20	1.342987
F4	C20	1.339240
O7	C23	1.211284
O8	C28	1.428521
O8	C26	1.311518
N9	C23	1.366650
N9	H37	1.027473
N10	C23	1.379653
N10	C24	1.367795
N10	H38	1.012366
N11	C25	1.331628
N11	C24	1.320577
N12	C24	1.326316
N12	C26	1.320710
N13	C25	1.325461
N13	C26	1.324565
C14	C15	1.512395
C14	C16	1.400097
C14	C18	1.394244
C15	C17	1.528644
C15	H30	1.091685
C15	H29	1.085901
C16	C19	1.392649
C17	C20	1.501604
C17	H31	1.091119
C17	H32	1.089709
C18	C21	1.383737
C18	H33	1.082112
C19	C22	1.381254
C19	H34	1.079593
C21	C22	1.386150
C21	H35	1.081555
C22	H36	1.080841
C25	C27	1.484361
C27	H40	1.091897
C27	H41	1.088849
C27	H39	1.086050
C28	H43	1.090689
C28	H44	1.089167
C28	H42	1.085600

Solvation input


CPCM Dielectric	-0.04995960Eh
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	-1853.88215491	Eh
Nuclear Repulsion	3198.95244330	Eh
Electronic Energy	-5052.83459821	Eh
One Electron Energy	-8910.18858169	Eh
Two Electron Energy	3857.35398349	Eh
Potential Energy	-3701.29078139	Eh
Kinetic Energy	1847.40862648	Eh
Virial Ratio	2.00350411
Dispersion correction	-0.027653720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46337	0.33694	0.80031
y	-4.56054	2.08613	-2.47441
z	-4.67305	5.81350	1.14045
μ [Debye]			7.21791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88215491	Eh
Final Single Point Energy	-1853.90980863
CPCM Dielectric	-0.0499596	Eh
Nuclear Repulsion	3198.9524433	Eh
Dispersion correction	-0.027653720	Eh

Report data

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