prosulfuron_CONF419_water

Title:	prosulfuron_CONF419_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427035
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_water
S	1.154137	1.479754	1.587247
F	0.510498	-2.822031	-2.549250
F	0.031661	-2.596309	-0.464505
F	1.817646	-3.642217	-1.048026
O	1.199526	0.420284	2.580347
O	0.876028	2.831042	2.031150
O	0.226608	2.677697	-0.945926
O	-3.304630	-1.721464	1.800261
N	-0.045011	0.979666	0.535150
N	-1.630410	1.406435	-1.117590
N	-3.745524	0.597485	-1.373816
N	-2.397433	-0.193673	0.380945
N	-4.596779	-0.986148	0.144818
C	3.143867	0.326507	0.028738
C	2.479600	-1.025487	0.033384
C	2.628368	1.491222	0.607593
C	1.809911	-1.290340	-1.317459
C	4.348022	0.450011	-0.660461
C	3.276726	2.717280	0.497663
C	1.047647	-2.584998	-1.344644
C	5.006569	1.663140	-0.774552
C	4.469116	2.803118	-0.196761
C	-0.436084	1.757534	-0.522706
C	-2.621679	0.567832	-0.680997
C	-4.708407	-0.201314	-0.917860
C	-3.420806	-0.944549	0.750912
C	-5.986967	-0.222285	-1.671709
C	-2.071496	-1.734697	2.521658
H	3.250420	-1.777064	0.211543
H	1.766269	-1.129237	0.846473
H	1.116897	-0.487096	-1.573765
H	2.558723	-1.320504	-2.111104
H	4.779204	-0.433109	-1.115934
H	2.859329	3.605803	0.948113
H	5.941562	1.716546	-1.315553
H	4.971946	3.756171	-0.282103
H	-0.710507	0.271191	0.873286
H	-1.870843	1.970181	-1.923557
H	-5.868521	-0.845150	-2.561200
H	-6.794970	-0.636642	-1.075116
H	-6.256172	0.776100	-2.010804
H	-1.252557	-2.097920	1.901738
H	-2.222187	-2.424271	3.346404
H	-1.832029	-0.750114	2.922581

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	1.770088
S1	N9	1.671811
S1	O5	1.452854
S1	O6	1.449267
F2	C20	1.340071
F3	C20	1.344247
F4	C20	1.341116
O7	C23	1.210362
O8	C28	1.428709
O8	C26	1.310812
N9	C23	1.370064
N9	H37	1.029154
N10	C23	1.379700
N10	C24	1.369848
N10	H38	1.012522
N11	C25	1.331585
N11	C24	1.320570
N12	C24	1.325857
N12	C26	1.322113
N13	C25	1.325786
N13	C26	1.323629
C14	C15	1.506373
C14	C16	1.399062
C14	C18	1.392924
C15	C17	1.530819
C15	H29	1.091225
C15	H30	1.086609
C16	C19	1.391284
C17	C20	1.502639
C17	H32	1.091559
C17	H31	1.091404
C18	C21	1.385057
C18	H33	1.083178
C19	C22	1.382529
C19	H34	1.080092
C21	C22	1.386452
C21	H35	1.081548
C22	H36	1.080940
C25	C27	1.484400
C27	H39	1.092330
C27	H41	1.088223
C27	H40	1.086501
C28	H44	1.089719
C28	H42	1.089446
C28	H43	1.085553

Solvation input


CPCM Dielectric	-0.04560767Eh
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	-1853.88290439	Eh
Nuclear Repulsion	3100.02542945	Eh
Electronic Energy	-4953.90833384	Eh
One Electron Energy	-8711.48711017	Eh
Two Electron Energy	3757.57877633	Eh
Potential Energy	-3701.28321514	Eh
Kinetic Energy	1847.40031075	Eh
Virial Ratio	2.00350904
Dispersion correction	-0.025883477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89367	2.70605	0.81238
y	8.21429	-8.85497	-0.64068
z	1.21643	-2.96969	-1.75326
μ [Debye]			5.17451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88290439	Eh
Final Single Point Energy	-1853.90878787
CPCM Dielectric	-0.04560767	Eh
Nuclear Repulsion	3100.02542945	Eh
Dispersion correction	-0.025883477	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License