primisulfuron_CONF87_water

Title:	primisulfuron_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425613
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_CONF87_water
S	-1.554552	-2.384963	0.774196
F	3.562666	5.825703	2.336704
F	1.609138	5.512379	1.467665
F	3.286703	-1.664929	-2.419701
F	2.447948	-2.146843	-0.488697
O	-1.967890	-2.967412	2.031885
O	-0.777176	-3.172798	-0.163983
O	-1.697137	-2.305203	-3.211598
O	-0.743689	-0.721754	-1.951275
O	-2.092934	-0.002391	2.414502
O	3.238102	4.013961	1.212148
O	3.282252	-0.116451	-0.914493
N	-0.595733	-1.055156	1.076143
N	-0.200222	1.095579	1.878708
N	1.514779	2.543101	1.545449
N	1.530986	0.452557	0.457490
C	-2.986416	-1.759796	-0.060634
C	-2.934699	-1.466563	-1.424853
C	-4.173465	-1.667198	0.648041
C	-4.100070	-1.075443	-2.067825
C	-5.324916	-1.253242	-0.005464
C	-5.287555	-0.959257	-1.358135
C	-1.661359	-1.461932	-2.204231
C	-1.033629	0.001786	1.824217
C	0.996788	1.358715	1.260871
C	2.666234	2.824706	0.973651
C	2.688682	0.769149	-0.098990
C	3.338010	1.965676	0.119622
C	-0.547334	-2.357832	-4.066023
C	2.632223	4.897702	2.086832
C	2.551016	-1.176242	-1.416369
H	-4.215046	-1.920370	1.697224
H	0.264967	-0.951450	0.532724
H	-4.082560	-0.843835	-3.124550
H	-6.250113	-1.171084	0.547112
H	-6.185247	-0.642094	-1.870858
H	-0.549642	1.843241	2.464633
H	4.280366	2.215428	-0.344212
H	0.332736	-2.692978	-3.516467
H	-0.349211	-1.390071	-4.524694
H	-0.785262	-3.084381	-4.836303
H	2.290389	4.443627	3.014761
H	1.561556	-0.893301	-1.774535

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	1.771443
S1	N13	1.667001
S1	O7	1.450923
S1	O6	1.446332
F2	C30	1.337664
F3	C30	1.344581
F4	C31	1.336684
F5	C31	1.346575
O8	C29	1.433478
O8	C23	1.314220
O9	C23	1.205806
O10	C24	1.212675
O11	C30	1.383170
O11	C26	1.340985
O12	C31	1.381934
O12	C27	1.342258
N13	C24	1.366929
N13	H33	1.023164
N14	C24	1.376198
N14	C25	1.372515
N14	H37	1.012127
N15	C25	1.323658
N15	C26	1.316094
N16	C25	1.323598
N16	C27	1.322936
C17	C18	1.396336
C17	C19	1.385597
C18	C23	1.492932
C18	C20	1.387255
C19	C21	1.387180
C19	H32	1.080097
C20	C22	1.388265
C20	H34	1.081950
C21	C22	1.384753
C21	H35	1.080777
C22	H36	1.081355
C26	C28	1.385129
C27	C28	1.378802
C28	H38	1.079608
C29	H39	1.090348
C29	H40	1.089125
C29	H41	1.085272
C30	H42	1.088158
C31	H43	1.089665

Solvation input


CPCM Dielectric	-0.05047030Eh
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	-2122.26362811	Eh
Nuclear Repulsion	3578.39521031	Eh
Electronic Energy	-5700.65883842	Eh
One Electron Energy	-10039.66141052	Eh
Two Electron Energy	4339.00257209	Eh
Potential Energy	-4237.28778049	Eh
Kinetic Energy	2115.02415237	Eh
Virial Ratio	2.00342288
Dispersion correction	-0.025017998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.97635	22.27116	-0.70519
y	-11.79128	13.70135	1.91007
z	-12.17992	10.11408	-2.06584
μ [Debye]			7.37268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26362811	Eh
Final Single Point Energy	-2122.28864611
CPCM Dielectric	-0.0504703	Eh
Nuclear Repulsion	3578.39521031	Eh
Dispersion correction	-0.025017998	Eh

Report data

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