prosulfuron_CONF413_water

Title:	prosulfuron_CONF413_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427041
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_CONF413_water
S	1.167016	1.877852	-1.409547
F	-0.407777	-2.285795	0.303264
F	0.253356	-2.901077	2.255175
F	1.280512	-3.604564	0.499327
O	0.998680	3.306096	-1.586994
O	1.157419	1.021754	-2.583666
O	0.246456	2.641707	1.297317
O	-3.169799	-1.493903	-1.978805
N	-0.087655	1.281097	-0.486948
N	-1.591208	1.327450	1.285575
N	-3.533338	0.175556	1.588526
N	-2.341785	-0.056753	-0.422483
N	-4.328366	-1.265949	-0.093501
C	3.024972	0.303364	-0.073849
C	2.210162	-0.953719	-0.232616
C	2.627958	1.590102	-0.452700
C	1.604907	-1.343568	1.119579
C	4.253007	0.191803	0.573649
C	3.409077	2.709615	-0.184408
C	0.688857	-2.531926	1.043467
C	5.045199	1.296098	0.839175
C	4.620224	2.561756	0.466210
C	-0.429410	1.816406	0.723822
C	-2.516408	0.447233	0.791677
C	-4.422572	-0.683984	1.093618
C	-3.266842	-0.919283	-0.804880
C	-5.585098	-1.021616	1.951904
C	-2.050049	-1.187594	-2.812195
H	1.440772	-0.857258	-0.993855
H	2.874908	-1.747102	-0.576768
H	2.400409	-1.581781	1.828229
H	1.045858	-0.512119	1.552777
H	4.595319	-0.790705	0.874864
H	3.084190	3.695884	-0.480752
H	5.994952	1.166263	1.339892
H	5.226834	3.431697	0.674436
H	-0.748153	0.627668	-0.929813
H	-1.795615	1.698378	2.205259
H	-6.332270	-1.589997	1.406374
H	-5.249790	-1.616109	2.803460
H	-6.039374	-0.116959	2.353540
H	-2.193850	-1.766051	-3.719570
H	-1.113626	-1.492489	-2.345161
H	-2.016575	-0.128686	-3.065508

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	1.769946
S1	N9	1.667784
S1	O6	1.453118
S1	O5	1.449036
F2	C20	1.345766
F3	C20	1.339466
F4	C20	1.340409
O7	C23	1.211121
O8	C28	1.429057
O8	C26	1.310613
N9	C23	1.367229
N9	H37	1.029250
N10	C23	1.380007
N10	C24	1.369201
N10	H38	1.012516
N11	C25	1.332096
N11	C24	1.320198
N12	C24	1.326152
N12	C26	1.321331
N13	C25	1.325447
N13	C26	1.324036
C14	C15	1.506446
C14	C16	1.398872
C14	C18	1.392756
C15	C17	1.531910
C15	H30	1.090772
C15	H29	1.086623
C16	C19	1.391200
C17	C20	1.502377
C17	H31	1.091675
C17	H32	1.091560
C18	C21	1.384753
C18	H33	1.083157
C19	C22	1.382766
C19	H34	1.079860
C21	C22	1.386217
C21	H35	1.081483
C22	H36	1.080801
C25	C27	1.483953
C27	H40	1.091330
C27	H41	1.089074
C27	H39	1.085784
C28	H43	1.089940
C28	H44	1.089300
C28	H42	1.085643

Solvation input


CPCM Dielectric	-0.04687870Eh
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	-1853.88352167	Eh
Nuclear Repulsion	3133.98047105	Eh
Electronic Energy	-4987.86399273	Eh
One Electron Energy	-8779.36121845	Eh
Two Electron Energy	3791.49722572	Eh
Potential Energy	-3701.29057139	Eh
Kinetic Energy	1847.40704971	Eh
Virial Ratio	2.00350571
Dispersion correction	-0.026874265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18339	0.70510	0.88849
y	5.90767	-7.08167	-1.17400
z	-0.48788	1.99893	1.51105
μ [Debye]			5.36251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88352167	Eh
Final Single Point Energy	-1853.91039594
CPCM Dielectric	-0.0468787	Eh
Nuclear Repulsion	3133.98047105	Eh
Dispersion correction	-0.026874265	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License