propyrisulfuron_CONF185_water

Title:	propyrisulfuron_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427862
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF185_water
Cl	-4.714640	-1.254993	-1.278687
S	-1.897428	-1.056291	0.917447
O	-2.712064	-2.245245	0.840341
O	-1.618213	-0.449249	2.201385
O	-1.147336	-2.111028	-1.725915
O	3.346470	-0.398494	2.293341
O	5.637537	-2.253270	-1.293341
N	-2.085531	1.367342	-0.322423
N	-1.008993	1.858016	0.277381
N	-3.847063	1.201759	-1.669137
N	-0.397413	-1.345131	0.276060
N	1.083995	-1.994803	-1.389122
N	2.201301	-1.176991	0.475611
N	3.355439	-2.124531	-1.350921
C	-2.599001	0.107034	-0.150877
C	-0.691105	3.081522	-0.042774
C	0.498761	3.679069	0.633691
C	-2.870886	1.996393	-1.245159
C	0.100073	4.731239	1.670577
C	-1.441246	3.850518	-0.976874
C	-2.531303	3.314810	-1.584708
C	-3.676130	0.056923	-1.015521
C	1.315370	5.348558	2.342321
C	-0.221683	-1.836227	-0.991925
C	2.261709	-1.751553	-0.713463
C	3.356206	-0.966006	1.098618
C	4.499765	-1.903282	-0.718465
C	4.571929	-1.316994	0.540106
C	2.095181	-0.042207	2.876314
C	5.607351	-2.858013	-2.584778
H	1.076662	2.886555	1.112163
H	1.142693	4.137096	-0.121517
H	-0.546703	4.270028	2.420711
H	-0.491373	5.516320	1.192112
H	-1.125209	4.859321	-1.202244
H	-3.123902	3.855354	-2.308209
H	1.913592	4.592732	2.853789
H	1.960326	5.845546	1.615871
H	1.019363	6.091332	3.083331
H	1.191383	-2.395251	-2.311791
H	5.510928	-1.149115	1.046405
H	1.564597	0.696393	2.273923
H	2.333557	0.398041	3.840087
H	1.460820	-0.914588	3.034998
H	5.165713	-2.196776	-3.329315
H	5.066583	-3.803659	-2.574522
H	6.645881	-3.043613	-2.843816
H	0.441558	-1.044802	0.794428

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.693778
S2	C15	1.728249
S2	N11	1.656759
S2	O4	1.447397
S2	O3	1.443326
O5	C24	1.212885
O6	C29	1.425665
O6	C26	1.322697
O7	C30	1.426336
O7	C27	1.321930
N8	C15	1.371662
N8	C18	1.365258
N8	N9	1.326446
N9	C16	1.304039
N10	C22	1.329316
N10	C18	1.328203
N11	C24	1.371073
N11	H48	1.030910
N12	C25	1.379382
N12	C24	1.373938
N12	H40	1.011538
N13	C26	1.329082
N13	C25	1.321994
N14	C27	1.326059
N14	C25	1.319739
C15	C22	1.382146
C16	C17	1.493469
C16	C20	1.423590
C17	C19	1.530081
C17	H32	1.093058
C17	H31	1.091322
C18	C21	1.403151
C19	C23	1.519628
C19	H34	1.093201
C19	H33	1.092582
C20	C21	1.358186
C20	H35	1.080904
C21	H36	1.080192
C23	H37	1.091211
C23	H38	1.091190
C23	H39	1.090151
C26	C28	1.383152
C27	C28	1.390303
C28	H41	1.079926
C29	H42	1.090836
C29	H44	1.090249
C29	H43	1.086048
C30	H46	1.089395
C30	H45	1.089318
C30	H47	1.086321

Solvation input


CPCM Dielectric	-0.05409711Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2238.50046585	Eh
Nuclear Repulsion	3484.98307064	Eh
Electronic Energy	-5723.48353649	Eh
One Electron Energy	-10001.95087575	Eh
Two Electron Energy	4278.46733926	Eh
Potential Energy	-4469.93041930	Eh
Kinetic Energy	2231.42995345	Eh
Virial Ratio	2.00316860
Dispersion correction	-0.026143397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.62665	-32.34738	4.27927
y	28.89773	-25.24453	3.65320
z	10.86222	-11.64061	-0.77839
μ [Debye]			14.43776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.50046585	Eh
Final Single Point Energy	-2238.52660925
CPCM Dielectric	-0.05409711	Eh
Nuclear Repulsion	3484.98307064	Eh
Dispersion correction	-0.026143397	Eh

Report data

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