primisulfuron_CONF199_water

Title:	primisulfuron_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425620
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_CONF199_water
S	-2.303866	-0.203563	-1.619904
F	-0.253562	3.102640	-0.103613
F	0.985066	4.591444	-1.056106
F	5.889781	-1.969573	0.071790
F	6.724572	-1.423635	1.988748
O	-2.202414	-0.711303	-2.972175
O	-2.656274	1.186645	-1.402039
O	-2.494206	0.576024	1.458774
O	-4.601586	1.323775	1.420352
O	-0.654290	-2.602151	-1.200399
O	1.975463	2.997193	0.009638
O	5.208313	-0.141579	1.145841
N	-0.822313	-0.368585	-0.870874
N	1.124982	-1.531496	-0.328634
N	1.506454	0.757426	-0.141434
N	3.153534	-0.835734	0.411293
C	-3.443073	-1.231051	-0.730871
C	-4.087672	-0.765314	0.416853
C	-3.796069	-2.441944	-1.307204
C	-5.102962	-1.536209	0.966408
C	-4.788899	-3.213763	-0.723956
C	-5.445041	-2.758336	0.406705
C	-3.764562	0.507819	1.125925
C	-0.153597	-1.559385	-0.836905
C	1.948954	-0.482816	-0.008572
C	2.363629	1.720342	0.154689
C	3.971259	0.148426	0.718498
C	3.642964	1.490257	0.612456
C	-2.066548	1.730708	2.189113
C	0.888932	3.285957	-0.792451
C	5.590601	-1.464220	1.280787
H	-3.315658	-2.787890	-2.209849
H	-0.358764	0.481730	-0.546385
H	-5.622263	-1.187047	1.848411
H	-5.056161	-4.161653	-1.169003
H	-6.231868	-3.348665	0.855061
H	1.548730	-2.446947	-0.246745
H	4.334334	2.284965	0.848380
H	-2.287648	2.649864	1.650411
H	-0.994100	1.622839	2.313944
H	-2.539996	1.762568	3.169329
H	0.858982	2.711703	-1.717735
H	4.855565	-2.093425	1.778113

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	1.773106
S1	N13	1.668316
S1	O7	1.450633
S1	O6	1.448009
F2	C30	1.346624
F3	C30	1.335310
F4	C31	1.344085
F5	C31	1.337440
O8	C29	1.431636
O8	C23	1.315008
O9	C23	1.205438
O10	C24	1.212511
O11	C30	1.381043
O11	C26	1.342409
O12	C31	1.383378
O12	C27	1.340533
N13	C24	1.366140
N13	H33	1.021375
N14	C24	1.376184
N14	C25	1.371532
N14	H37	1.012086
N15	C25	1.323502
N15	C26	1.322741
N16	C25	1.323575
N16	C27	1.315910
C17	C18	1.396313
C17	C19	1.386733
C18	C23	1.492666
C18	C20	1.388202
C19	C21	1.386216
C19	H32	1.079463
C20	C22	1.387040
C20	H34	1.081442
C21	C22	1.384316
C21	H35	1.080736
C22	H36	1.081022
C26	C28	1.378110
C27	C28	1.385472
C28	H38	1.079451
C29	H41	1.089032
C29	H39	1.088087
C29	H40	1.085064
C30	H42	1.089410
C31	H43	1.087892

Solvation input


CPCM Dielectric	-0.05751095Eh
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	-2122.26260846	Eh
Nuclear Repulsion	3549.60774470	Eh
Electronic Energy	-5671.87035316	Eh
One Electron Energy	-9980.84318892	Eh
Two Electron Energy	4308.97283576	Eh
Potential Energy	-4237.30428342	Eh
Kinetic Energy	2115.04167496	Eh
Virial Ratio	2.00341409
Dispersion correction	-0.024702973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.85967	27.57454	1.71487
y	-8.28319	6.92257	-1.36062
z	5.74641	-3.45623	2.29018
μ [Debye]			8.05273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26260846	Eh
Final Single Point Energy	-2122.28731143
CPCM Dielectric	-0.05751095	Eh
Nuclear Repulsion	3549.6077447	Eh
Dispersion correction	-0.024702973	Eh

Report data

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