primisulfuron_CONF206_water

Title:	primisulfuron_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425617
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_CONF206_water
S	-2.678302	-0.357460	-1.703047
F	2.253214	4.070735	1.628551
F	2.793204	4.362072	-0.446314
F	6.814827	-1.048639	0.548852
F	5.127228	-1.980535	1.525418
O	-2.831177	-0.832802	-3.061753
O	-3.060121	1.004565	-1.375539
O	-2.221581	0.379397	1.361674
O	-4.335751	0.991979	1.761408
O	-0.832806	-2.657898	-1.712236
O	1.196292	2.878726	0.057122
O	4.951858	0.038632	0.604914
N	-1.073754	-0.445266	-1.273434
N	0.944252	-1.538300	-0.894560
N	1.129239	0.719189	-0.382240
N	2.941662	-0.764161	-0.133862
C	-3.538171	-1.466164	-0.621550
C	-3.908910	-1.070148	0.665507
C	-3.941827	-2.687474	-1.138745
C	-4.698204	-1.925553	1.421333
C	-4.705849	-3.540853	-0.357798
C	-5.083419	-3.159958	0.918534
C	-3.527123	0.226920	1.300343
C	-0.361917	-1.609697	-1.325080
C	1.687913	-0.472897	-0.454162
C	1.889750	1.723024	0.030439
C	3.671663	0.249111	0.268608
C	3.214050	1.557803	0.378629
C	-1.721734	1.594006	1.930809
C	1.764140	4.089159	0.375277
C	5.491744	-1.228421	0.472935
H	-3.679298	-2.978615	-2.144699
H	-0.620003	0.394869	-0.896038
H	-5.004622	-1.633255	2.416542
H	-5.013149	-4.496308	-0.758651
H	-5.687677	-3.818888	1.526304
H	1.437147	-2.421081	-0.934731
H	3.876070	2.338555	0.715925
H	-0.642320	1.489019	1.952676
H	-2.085922	1.733703	2.947358
H	-1.996042	2.453604	1.320448
H	0.993826	4.849787	0.281935
H	5.229621	-1.731508	-0.455410

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	1.771506
S1	N13	1.663386
S1	O7	1.451950
S1	O6	1.447551
F2	C30	1.345447
F3	C30	1.344792
F4	C31	1.337398
F5	C31	1.343975
O8	C29	1.431446
O8	C23	1.315846
O9	C23	1.204896
O10	C24	1.212581
O11	C30	1.374344
O11	C26	1.348052
O12	C31	1.383589
O12	C27	1.340262
N13	C24	1.365752
N13	H33	1.026715
N14	C24	1.377143
N14	C25	1.371884
N14	H37	1.011860
N15	C26	1.325279
N15	C25	1.318468
N16	C25	1.326391
N16	C27	1.312099
C17	C18	1.396707
C17	C19	1.386372
C18	C23	1.493708
C18	C20	1.387795
C19	C21	1.386313
C19	H32	1.079643
C20	C22	1.387427
C20	H34	1.081560
C21	C22	1.384436
C21	H35	1.080745
C22	H36	1.081065
C26	C28	1.379241
C27	C28	1.390751
C28	H38	1.077781
C29	H41	1.089355
C29	H40	1.088816
C29	H39	1.084728
C30	H42	1.086578
C31	H43	1.087947

Solvation input


CPCM Dielectric	-0.05837754Eh
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	-2122.26147186	Eh
Nuclear Repulsion	3522.64898084	Eh
Electronic Energy	-5644.91045270	Eh
One Electron Energy	-9927.01691808	Eh
Two Electron Energy	4282.10646537	Eh
Potential Energy	-4237.29530787	Eh
Kinetic Energy	2115.03383601	Eh
Virial Ratio	2.00341727
Dispersion correction	-0.024457820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.11196	30.13308	2.02113
y	-8.48366	8.30408	-0.17958
z	2.84139	-1.13387	1.70752
μ [Debye]			6.74072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26147186	Eh
Final Single Point Energy	-2122.28592968
CPCM Dielectric	-0.05837754	Eh
Nuclear Repulsion	3522.64898084	Eh
Dispersion correction	-0.024457820	Eh

Report data

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