prosulfuron_CONF425_gas

Title:	prosulfuron_CONF425_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427168
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_CONF425_gas
S	1.389729	1.210163	1.670870
F	2.964552	-4.268782	0.407636
F	2.046656	-3.707797	-1.458142
F	0.995593	-3.394285	0.392920
O	1.541841	-0.128005	2.203660
O	1.482562	2.358933	2.534667
O	-0.115153	3.264052	0.077213
O	-5.895767	-0.018037	-1.254839
N	-0.125102	1.158839	0.949914
N	-1.962508	1.999451	-0.205590
N	-2.337746	-0.205877	0.432185
N	-3.947198	1.034728	-0.752077
N	-4.380649	-1.205006	-0.142582
C	2.679354	0.460540	-0.680197
C	1.984652	-0.876559	-0.725901
C	2.490295	1.444655	0.295213
C	2.827279	-1.966926	-0.062058
C	3.598597	0.741659	-1.686954
C	3.172139	2.653900	0.254909
C	2.208198	-3.335172	-0.178523
C	4.298837	1.935495	-1.728263
C	4.084167	2.897826	-0.756070
C	-0.669027	2.216501	0.277243
C	-2.764509	0.896540	-0.162983
C	-3.188936	-1.236548	0.413033
C	-4.705810	-0.043607	-0.706676
C	-2.737537	-2.491090	1.076252
C	-6.331845	1.180535	-1.879413
H	0.997663	-0.839464	-0.271014
H	1.823158	-1.126505	-1.776139
H	3.818975	-2.005383	-0.518788
H	2.966639	-1.736757	0.994048
H	3.761596	0.001702	-2.461772
H	2.984253	3.403084	1.009829
H	5.006363	2.115338	-2.526778
H	4.615618	3.838852	-0.785500
H	-0.688690	0.307852	1.064996
H	-2.353760	2.794398	-0.689535
H	-3.466223	-3.284084	0.939573
H	-1.773073	-2.806862	0.678885
H	-2.595769	-2.316748	2.143720
H	-5.681186	1.463297	-2.707009
H	-6.378086	2.009011	-1.172453
H	-7.328158	0.967343	-2.255905

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	1.777263
S1	N9	1.678429
S1	O5	1.448343
S1	O6	1.440290
F2	C20	1.336892
F3	C20	1.342524
F4	C20	1.341809
O7	C23	1.201729
O8	C28	1.420152
O8	C26	1.310395
N9	C23	1.366378
N9	H37	1.027158
N10	C23	1.397616
N10	C24	1.364344
N10	H38	1.009565
N11	C25	1.336852
N11	C24	1.323509
N12	C24	1.328488
N12	C26	1.319227
N13	C26	1.331458
N13	C25	1.315250
C14	C15	1.507492
C14	C16	1.398446
C14	C18	1.391975
C15	C17	1.529578
C15	H30	1.091583
C15	H29	1.087403
C16	C19	1.388816
C17	C20	1.506294
C17	H31	1.092494
C17	H32	1.089844
C18	C21	1.384661
C18	H33	1.083720
C19	C22	1.383247
C19	H34	1.080038
C21	C22	1.384674
C21	H35	1.081925
C22	H36	1.081127
C25	C27	1.489126
C27	H41	1.090863
C27	H40	1.089864
C27	H39	1.085589
C28	H43	1.090093
C28	H42	1.090058
C28	H44	1.086203

Total SCF energy

	Value	Units
Total Energy	-1853.86023631	Eh
Nuclear Repulsion	3004.72031234	Eh
Electronic Energy	-4858.58054864	Eh
One Electron Energy	-8520.93453669	Eh
Two Electron Energy	3662.35398804	Eh
Potential Energy	-3701.30087606	Eh
Kinetic Energy	1847.44063975	Eh
Virial Ratio	2.00347486
Dispersion correction	-0.023608515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.07837	9.40369	-0.67468
y	13.03506	-12.48536	0.54970
z	-7.74609	5.93213	-1.81396
μ [Debye]			5.11390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.86023631	Eh
Final Single Point Energy	-1853.88384482
Nuclear Repulsion	3004.72031234	Eh
Dispersion correction	-0.023608515	Eh

Report data

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