prosulfuron_CONF501_water

Title:	prosulfuron_CONF501_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426998
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF501_water
S	1.261392	1.769387	1.838925
F	0.788165	-3.894729	-1.830069
F	-0.596805	-2.277413	-1.511062
F	0.300585	-3.271771	0.170323
O	1.301401	0.629876	2.738949
O	1.381628	3.101847	2.391314
O	0.036123	3.354418	-0.350785
O	-2.706579	-2.023290	1.429806
N	-0.221330	1.617547	1.088873
N	-1.643912	1.892799	-0.731435
N	-3.234632	0.495891	-1.573951
N	-2.141688	-0.058388	0.431418
N	-3.765814	-1.505580	-0.455555
C	2.499563	0.438395	-0.281013
C	1.441503	-0.634657	-0.227840
C	2.462714	1.575348	0.545858
C	1.699529	-1.846031	-1.112721
C	3.543423	0.373794	-1.196889
C	3.406790	2.588809	0.448826
C	0.553724	-2.819500	-1.068388
C	4.499011	1.376011	-1.294514
C	4.432635	2.488475	-0.475952
C	-0.564431	2.360568	-0.008314
C	-2.360580	0.731495	-0.610976
C	-3.918468	-0.638849	-1.448179
C	-2.861143	-1.169261	0.448241
C	-4.899595	-0.972157	-2.510689
C	-1.787570	-1.722856	2.481047
H	1.316800	-0.965769	0.803458
H	0.497246	-0.187707	-0.539185
H	1.828101	-1.551175	-2.155223
H	2.605069	-2.371707	-0.804519
H	3.625019	-0.474719	-1.861026
H	3.353012	3.458017	1.087595
H	5.293925	1.281285	-2.021684
H	5.168349	3.276657	-0.550194
H	-0.775396	0.773703	1.285899
H	-1.876850	2.458377	-1.538211
H	-5.283061	-0.076138	-2.991812
H	-4.406371	-1.574445	-3.277269
H	-5.724343	-1.559360	-2.114421
H	-2.057797	-0.801699	2.995570
H	-0.763438	-1.657214	2.116183
H	-1.857775	-2.552873	3.177106

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	C16	1.775626
S1	N9	1.668562
S1	O5	1.452628
S1	O6	1.447425
F2	C20	1.338371
F3	C20	1.346676
F4	C20	1.342771
O7	C23	1.210657
O8	C28	1.428267
O8	C26	1.310239
N9	C23	1.368802
N9	H37	1.028533
N10	C23	1.380938
N10	C24	1.369945
N10	H38	1.012436
N11	C25	1.330821
N11	C24	1.321664
N12	C24	1.326052
N12	C26	1.323608
N13	C25	1.326585
N13	C26	1.322266
C14	C15	1.507899
C14	C16	1.406320
C14	C18	1.390196
C15	C17	1.522176
C15	H29	1.090303
C15	H30	1.090102
C16	C19	1.388452
C17	C20	1.504153
C17	H32	1.091479
C17	H31	1.091000
C18	C21	1.388207
C18	H33	1.080606
C19	C22	1.384789
C19	H34	1.080019
C21	C22	1.382760
C21	H35	1.081498
C22	H36	1.080749
C25	C27	1.484127
C27	H40	1.092550
C27	H41	1.087219
C27	H39	1.086911
C28	H42	1.089168
C28	H43	1.089165
C28	H44	1.085521

Solvation input


CPCM Dielectric	-0.04984469Eh
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	-1853.88267746	Eh
Nuclear Repulsion	3157.24298079	Eh
Electronic Energy	-5011.12565825	Eh
One Electron Energy	-8825.62289911	Eh
Two Electron Energy	3814.49724086	Eh
Potential Energy	-3701.27306872	Eh
Kinetic Energy	1847.39039126	Eh
Virial Ratio	2.00351430
Dispersion correction	-0.027646871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48936	0.06590	0.55526
y	5.96276	-7.09363	-1.13088
z	-2.97734	0.72597	-2.25137
μ [Debye]			6.55757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88267746	Eh
Final Single Point Energy	-1853.91032433
CPCM Dielectric	-0.04984469	Eh
Nuclear Repulsion	3157.24298079	Eh
Dispersion correction	-0.027646871	Eh

Report data

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