prosulfuron_CONF514_water

Title:	prosulfuron_CONF514_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426993
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_CONF514_water
S	1.013578	1.673735	-1.644714
F	2.008403	-4.194642	1.566252
F	1.606570	-3.717764	-0.493225
F	0.310993	-2.975974	1.052091
O	0.928162	3.004364	-2.209036
O	0.999968	0.530494	-2.538907
O	-0.053448	3.270088	0.615126
O	-3.264755	-1.843559	-1.178485
N	-0.309795	1.409514	-0.660163
N	-1.908764	2.019457	0.913930
N	-3.962721	1.130452	1.333468
N	-2.516974	0.060919	-0.180879
N	-4.649749	-0.834952	0.237858
C	2.786386	0.412280	0.089411
C	1.995916	-0.866267	-0.040521
C	2.412736	1.601465	-0.559344
C	2.458146	-1.987472	0.881687
C	3.937041	0.473123	0.868771
C	3.140169	2.777388	-0.429933
C	1.599483	-3.214004	0.750188
C	4.678803	1.639393	0.996713
C	4.283025	2.796603	0.350935
C	-0.704460	2.298224	0.300389
C	-2.824484	1.030958	0.671780
C	-4.849815	0.170578	1.077378
C	-3.466733	-0.841222	-0.357235
C	-6.156651	0.253782	1.776954
C	-2.010987	-1.953088	-1.852378
H	0.946370	-0.652229	0.170380
H	2.047350	-1.204097	-1.075897
H	3.484056	-2.283339	0.656521
H	2.428309	-1.672665	1.926597
H	4.280803	-0.405719	1.394783
H	2.826233	3.679217	-0.934121
H	5.570790	1.635298	1.608395
H	4.852649	3.709739	0.450194
H	-0.918232	0.605526	-0.857806
H	-2.192268	2.705933	1.601764
H	-6.689118	1.150826	1.456977
H	-6.777136	-0.612691	1.568259
H	-6.007770	0.338757	2.853124
H	-2.091177	-2.836279	-2.478565
H	-1.193248	-2.094969	-1.145626
H	-1.816386	-1.087313	-2.484489

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	1.772257
S1	N9	1.670470
S1	O6	1.451470
S1	O5	1.447870
F2	C20	1.339712
F3	C20	1.341604
F4	C20	1.344623
O7	C23	1.211361
O8	C28	1.427607
O8	C26	1.311460
N9	C23	1.366831
N9	H37	1.027451
N10	C23	1.380033
N10	C24	1.369054
N10	H38	1.012294
N11	C25	1.331869
N11	C24	1.320346
N12	C24	1.327616
N12	C26	1.321742
N13	C25	1.325108
N13	C26	1.324274
C14	C15	1.508777
C14	C16	1.405225
C14	C18	1.391083
C15	C17	1.523557
C15	H29	1.091713
C15	H30	1.090311
C16	C19	1.388777
C17	C20	1.502989
C17	H32	1.091710
C17	H31	1.091205
C18	C21	1.388080
C18	H33	1.080382
C19	C22	1.384285
C19	H34	1.079841
C21	C22	1.383042
C21	H35	1.081579
C22	H36	1.080806
C25	C27	1.484638
C27	H39	1.091144
C27	H41	1.089738
C27	H40	1.085970
C28	H43	1.090104
C28	H44	1.089495
C28	H42	1.085618

Solvation input


CPCM Dielectric	-0.04776556Eh
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	-1853.88355105	Eh
Nuclear Repulsion	3044.35676428	Eh
Electronic Energy	-4898.24031533	Eh
One Electron Energy	-8599.87415487	Eh
Two Electron Energy	3701.63383954	Eh
Potential Energy	-3701.26367766	Eh
Kinetic Energy	1847.38012662	Eh
Virial Ratio	2.00352035
Dispersion correction	-0.024427466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46484	5.13292	0.66809
y	10.01440	-10.74254	-0.72814
z	2.87398	-0.78031	2.09367
μ [Debye]			5.88467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88355105	Eh
Final Single Point Energy	-1853.90797851
CPCM Dielectric	-0.04776556	Eh
Nuclear Repulsion	3044.35676428	Eh
Dispersion correction	-0.024427466	Eh

Report data

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