prosulfuron_CONF422_water

Title:	prosulfuron_CONF422_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427032
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_CONF422_water
S	1.145710	2.479587	-0.738499
F	1.666630	-2.872304	-0.726887
F	-0.466298	-2.576129	-0.778955
F	0.768314	-1.302491	0.436081
O	1.289252	3.809455	-0.185158
O	0.901327	2.336270	-2.161397
O	0.428281	2.062980	2.128662
O	-4.568027	-2.462555	1.520666
N	-0.181604	1.739528	-0.037960
N	-1.350388	0.744604	1.710630
N	-2.202506	0.073500	-0.346606
N	-2.951259	-0.869081	1.672218
N	-3.830791	-1.609174	-0.389529
C	2.870124	0.274089	-0.822415
C	2.242346	-0.347437	-2.048589
C	2.523845	1.491679	-0.214697
C	0.860428	-0.990797	-1.912889
C	3.950462	-0.406411	-0.263584
C	3.240600	2.002469	0.864346
C	0.712851	-1.931823	-0.751845
C	4.660238	0.083624	0.820602
C	4.311511	1.298539	1.384257
C	-0.307923	1.558049	1.310107
C	-2.189874	-0.042253	0.972953
C	-3.029011	-0.751503	-0.990838
C	-3.754261	-1.615964	0.938482
C	-3.026101	-0.707295	-2.474899
C	-4.586456	-2.544514	2.946900
H	2.177544	0.383023	-2.851990
H	2.934035	-1.109657	-2.405381
H	0.067925	-0.248118	-1.854819
H	0.670766	-1.556647	-2.826405
H	4.254811	-1.345481	-0.706983
H	2.972456	2.950823	1.304073
H	5.493049	-0.482942	1.214569
H	4.863901	1.702207	2.221011
H	-0.871496	1.273531	-0.645516
H	-1.415340	0.625361	2.713831
H	-2.464746	-1.560166	-2.862363
H	-4.038043	-0.785388	-2.867255
H	-2.562408	0.202548	-2.846710
H	-5.345087	-3.283591	3.186159
H	-4.857823	-1.590854	3.397003
H	-3.625448	-2.873414	3.339213

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	1.774708
S1	N9	1.673381
S1	O6	1.450828
S1	O5	1.447529
F2	C20	1.339710
F3	C20	1.343971
F4	C20	1.345475
O7	C23	1.211191
O8	C28	1.428706
O8	C26	1.310675
N9	C23	1.366080
N9	H37	1.030645
N10	C23	1.381609
N10	C24	1.366766
N10	H38	1.012349
N11	C25	1.333707
N11	C24	1.324686
N12	C24	1.323753
N12	C26	1.319475
N13	C26	1.330232
N13	C25	1.319099
C14	C15	1.511259
C14	C16	1.404192
C14	C18	1.393737
C15	C17	1.530367
C15	H30	1.089364
C15	H29	1.087761
C16	C19	1.392472
C17	C20	1.501776
C17	H32	1.091178
C17	H31	1.087660
C18	C21	1.385415
C18	H33	1.082166
C19	C22	1.382995
C19	H34	1.079183
C21	C22	1.383957
C21	H35	1.081564
C22	H36	1.080851
C25	C27	1.484722
C27	H39	1.092079
C27	H40	1.088149
C27	H41	1.086770
C28	H43	1.088899
C28	H44	1.088862
C28	H42	1.085818

Solvation input


CPCM Dielectric	-0.04622145Eh
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	-1853.88024698	Eh
Nuclear Repulsion	3199.25721184	Eh
Electronic Energy	-5053.13745882	Eh
One Electron Energy	-8910.79159395	Eh
Two Electron Energy	3857.65413513	Eh
Potential Energy	-3701.28147951	Eh
Kinetic Energy	1847.40123252	Eh
Virial Ratio	2.00350710
Dispersion correction	-0.028691549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45649	3.25215	-0.20434
y	-1.09902	-1.48226	-2.58129
z	-1.52474	1.71597	0.19123
μ [Debye]			6.59956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88024698	Eh
Final Single Point Energy	-1853.90893853
CPCM Dielectric	-0.04622145	Eh
Nuclear Repulsion	3199.25721184	Eh
Dispersion correction	-0.028691549	Eh

Report data

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