primisulfuron_CONF93_water

Title:	primisulfuron_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425607
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_CONF93_water
S	-1.379931	-2.540224	0.635440
F	3.275349	5.867980	2.447665
F	1.317945	5.444192	1.636052
F	3.317844	-1.505883	-2.507975
F	2.693671	-2.089292	-0.524157
O	-1.731477	-3.298747	1.816291
O	-0.614194	-3.171609	-0.423094
O	-1.713008	-1.641475	-3.348702
O	-0.729575	-0.437434	-1.741782
O	-1.966345	-0.342116	2.514224
O	3.034487	4.070047	1.281246
O	3.285026	0.016482	-0.976149
N	-0.445058	-1.238118	1.090640
N	-0.148373	0.884026	1.997460
N	1.438793	2.467048	1.639092
N	1.569801	0.411207	0.496543
C	-2.866777	-1.864324	-0.056931
C	-2.885771	-1.350910	-1.356410
C	-4.032063	-1.978292	0.683576
C	-4.100378	-0.954394	-1.897357
C	-5.233989	-1.554968	0.135355
C	-5.267402	-1.046652	-1.151208
C	-1.647552	-1.104995	-2.150250
C	-0.923606	-0.249281	1.902564
C	1.000040	1.254106	1.342751
C	2.541649	2.848547	1.030352
C	2.670523	0.830890	-0.104209
C	3.237123	2.067145	0.122266
C	-0.615852	-1.398404	-4.238258
C	2.401760	4.885306	2.201885
C	2.623532	-1.105253	-1.438826
H	-4.018471	-2.399623	1.677645
H	0.389822	-1.038819	0.533329
H	-4.139013	-0.551421	-2.900103
H	-6.141395	-1.634474	0.716945
H	-6.203288	-0.721811	-1.583960
H	-0.522807	1.581647	2.627786
H	4.135786	2.401163	-0.373856
H	-0.464474	-0.332349	-4.399734
H	-0.885114	-1.873315	-5.176018
H	0.301773	-1.847683	-3.859097
H	2.124481	4.384145	3.126922
H	1.585518	-0.916949	-1.710764

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	1.773959
S1	N13	1.666336
S1	O7	1.451032
S1	O6	1.446842
F2	C30	1.337615
F3	C30	1.344312
F4	C31	1.336283
F5	C31	1.345315
O8	C29	1.433229
O8	C23	1.314680
O9	C23	1.206302
O10	C24	1.212457
O11	C30	1.382956
O11	C26	1.340858
O12	C31	1.382004
O12	C27	1.342071
N13	C24	1.366026
N13	H33	1.023396
N14	C24	1.376363
N14	C25	1.372755
N14	H37	1.012021
N15	C25	1.323462
N15	C26	1.316206
N16	C25	1.323319
N16	C27	1.322356
C17	C18	1.397355
C17	C19	1.385363
C18	C23	1.491255
C18	C20	1.387486
C19	C21	1.387219
C19	H32	1.079758
C20	C22	1.388234
C20	H34	1.081378
C21	C22	1.383743
C21	H35	1.080719
C22	H36	1.081054
C26	C28	1.385241
C27	C28	1.378642
C28	H38	1.079491
C29	H41	1.089794
C29	H39	1.088790
C29	H40	1.085097
C30	H42	1.087998
C31	H43	1.089441

Solvation input


CPCM Dielectric	-0.05042957Eh
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	-2122.26299544	Eh
Nuclear Repulsion	3589.53905484	Eh
Electronic Energy	-5711.80205028	Eh
One Electron Energy	-10061.89355861	Eh
Two Electron Energy	4350.09150833	Eh
Potential Energy	-4237.30713382	Eh
Kinetic Energy	2115.04413838	Eh
Virial Ratio	2.00341310
Dispersion correction	-0.025202283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.97000	22.02640	-0.94360
y	-10.09700	12.36137	2.26437
z	-12.06029	10.14942	-1.91087
μ [Debye]			7.90379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26299544	Eh
Final Single Point Energy	-2122.28819773
CPCM Dielectric	-0.05042957	Eh
Nuclear Repulsion	3589.53905484	Eh
Dispersion correction	-0.025202283	Eh

Report data

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