prosulfuron_CONF462_water

Title:	prosulfuron_CONF462_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427010
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_CONF462_water
S	1.126239	1.412981	1.589875
F	2.287374	-2.511569	-1.859917
F	1.149916	-0.687478	-1.774010
F	0.136413	-2.581721	-1.766679
O	1.040166	0.422659	2.648517
O	1.068030	2.816962	1.943871
O	0.220715	2.556366	-1.020212
O	-3.459256	-1.639491	1.880490
N	-0.184368	1.039528	0.621985
N	-1.704633	1.382824	-1.102821
N	-3.811351	0.562958	-1.386474
N	-2.515206	-0.155865	0.437224
N	-4.702382	-0.969260	0.162049
C	3.082840	-0.124513	0.311941
C	2.565319	-1.448544	0.821097
C	2.551761	1.148067	0.571336
C	1.268289	-1.981705	0.208372
C	4.225896	-0.164899	-0.484280
C	3.139230	2.304392	0.065607
C	1.214961	-1.940920	-1.292600
C	4.816767	0.978408	-0.996398
C	4.272723	2.221268	-0.721569
C	-0.497010	1.718862	-0.521050
C	-2.707838	0.563958	-0.661376
C	-4.785684	-0.221191	-0.929011
C	-3.546136	-0.898409	0.802806
C	-6.059821	-0.229395	-1.690316
C	-2.245716	-1.634508	2.632886
H	3.349742	-2.184827	0.650312
H	2.423143	-1.418743	1.898929
H	1.152591	-3.019951	0.522269
H	0.397382	-1.451792	0.586992
H	4.673008	-1.126895	-0.697607
H	2.722123	3.275786	0.282919
H	5.705696	0.893439	-1.606574
H	4.724217	3.123768	-1.108730
H	-0.888840	0.389860	0.996652
H	-1.913567	1.900266	-1.947273
H	-6.565427	0.729182	-1.558672
H	-5.871840	-0.346975	-2.756573
H	-6.724166	-1.018197	-1.349883
H	-2.008034	-0.638240	3.004561
H	-1.414731	-2.027475	2.047102
H	-2.421091	-2.293922	3.477187

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	1.771924
S1	N9	1.671517
S1	O5	1.452195
S1	O6	1.449091
F2	C20	1.340731
F3	C20	1.344285
F4	C20	1.341135
O7	C23	1.210663
O8	C28	1.427867
O8	C26	1.310784
N9	C23	1.365931
N9	H37	1.028943
N10	C23	1.381931
N10	C24	1.368150
N10	H38	1.012175
N11	C25	1.331723
N11	C24	1.320420
N12	C24	1.327469
N12	C26	1.322058
N13	C25	1.325503
N13	C26	1.323818
C14	C15	1.510009
C14	C16	1.403136
C14	C18	1.393620
C15	C17	1.530353
C15	H29	1.089312
C15	H30	1.087577
C16	C19	1.392110
C17	C20	1.502473
C17	H31	1.090813
C17	H32	1.087492
C18	C21	1.385115
C18	H33	1.082060
C19	C22	1.382520
C19	H34	1.079263
C21	C22	1.384274
C21	H35	1.081540
C22	H36	1.080855
C25	C27	1.484277
C27	H39	1.091713
C27	H40	1.089067
C27	H41	1.086028
C28	H43	1.090001
C28	H42	1.089580
C28	H44	1.085554

Solvation input


CPCM Dielectric	-0.04575468Eh
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	-1853.87921476	Eh
Nuclear Repulsion	3157.00267675	Eh
Electronic Energy	-5010.88189151	Eh
One Electron Energy	-8825.93127082	Eh
Two Electron Energy	3815.04937931	Eh
Potential Energy	-3701.28516495	Eh
Kinetic Energy	1847.40595019	Eh
Virial Ratio	2.00350398
Dispersion correction	-0.027332269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63161	5.76577	0.13415
y	-0.27522	-1.56959	-1.84481
z	7.38965	-7.89229	-0.50264
μ [Debye]			4.87202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.87921476	Eh
Final Single Point Energy	-1853.90654703
CPCM Dielectric	-0.04575468	Eh
Nuclear Repulsion	3157.00267675	Eh
Dispersion correction	-0.027332269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License