primisulfuron_CONF94_water

Title:	primisulfuron_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425606
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF94_water
S	-2.570413	0.130522	-1.559625
F	0.305311	4.365536	0.967858
F	0.212928	3.502847	-1.010906
F	6.775505	-1.704864	0.466608
F	4.889021	-2.601696	1.019617
O	-3.078750	-0.140413	-2.886102
O	-2.813655	1.421715	-0.943025
O	-3.004748	0.701935	2.499583
O	-1.133098	0.309579	1.342151
O	-0.832582	-2.125986	-2.359029
O	1.792569	2.891427	0.444406
O	5.041087	-0.426914	0.560569
N	-0.909091	0.003571	-1.580899
N	1.055738	-1.238764	-1.503790
N	1.396280	0.857078	-0.542655
N	3.041614	-0.827659	-0.482035
C	-3.147651	-1.147207	-0.470116
C	-3.065801	-1.005755	0.918168
C	-3.794682	-2.231642	-1.040104
C	-3.647505	-1.976893	1.720666
C	-4.351366	-3.203990	-0.221770
C	-4.278589	-3.075740	1.153832
C	-2.292641	0.081204	1.584884
C	-0.274612	-1.176994	-1.851415
C	1.850055	-0.356567	-0.812639
C	2.205256	1.651706	0.137173
C	3.825243	-0.005713	0.183501
C	3.470660	1.284216	0.542395
C	-2.341468	1.704107	3.280088
C	0.463399	3.230374	0.281990
C	5.462951	-1.695983	0.208655
H	-3.879499	-2.325825	-2.112358
H	-0.380109	0.721178	-1.078574
H	-3.593821	-1.890561	2.797207
H	-4.847388	-4.054414	-0.667589
H	-4.715824	-3.828052	1.795355
H	1.490769	-2.128274	-1.713424
H	4.122771	1.940905	1.098051
H	-1.979906	2.517750	2.652194
H	-1.512508	1.279049	3.843687
H	-3.089423	2.087030	3.966510
H	-0.228542	2.471659	0.646479
H	5.279374	-1.955423	-0.832046

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	C17	1.775620
S1	N13	1.666301
S1	O7	1.451393
S1	O6	1.446151
F2	C30	1.335664
F3	C30	1.344826
F4	C31	1.337691
F5	C31	1.344385
O8	C29	1.432996
O8	C23	1.314944
O9	C23	1.206488
O10	C24	1.212266
O11	C30	1.381288
O11	C26	1.342241
O12	C31	1.382877
O12	C27	1.340846
N13	C24	1.367288
N13	H33	1.023285
N14	C24	1.376405
N14	C25	1.373645
N14	H37	1.012140
N15	C25	1.323532
N15	C26	1.322135
N16	C25	1.323269
N16	C27	1.316286
C17	C18	1.397870
C17	C19	1.385473
C18	C23	1.491230
C18	C20	1.387621
C19	C21	1.387454
C19	H32	1.079719
C20	C22	1.388176
C20	H34	1.081331
C21	C22	1.383483
C21	H35	1.080747
C22	H36	1.081064
C26	C28	1.378587
C27	C28	1.385082
C28	H38	1.079464
C29	H39	1.089492
C29	H40	1.088803
C29	H41	1.085008
C30	H42	1.089625
C31	H43	1.088149

Solvation input


CPCM Dielectric	-0.05009664Eh
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	-2122.26219738	Eh
Nuclear Repulsion	3599.59011273	Eh
Electronic Energy	-5721.85231011	Eh
One Electron Energy	-10081.92225905	Eh
Two Electron Energy	4360.06994895	Eh
Potential Energy	-4237.30311428	Eh
Kinetic Energy	2115.04091690	Eh
Virial Ratio	2.00341425
Dispersion correction	-0.025356080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.02269	24.66454	0.64186
y	-8.06292	6.70245	-1.36048
z	8.80510	-5.92153	2.88357
μ [Debye]			8.26684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26219738	Eh
Final Single Point Energy	-2122.28755346
CPCM Dielectric	-0.05009664	Eh
Nuclear Repulsion	3599.59011273	Eh
Dispersion correction	-0.025356080	Eh

Report data

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