prosulfuron_CONF445_water

Title:	prosulfuron_CONF445_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427016
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_CONF445_water
S	1.219086	1.540023	1.613133
F	0.751870	-2.361333	-2.795934
F	1.105798	-0.370941	-2.055227
F	-0.326424	-1.643997	-1.078949
O	1.206889	0.583853	2.707394
O	1.149993	2.953037	1.927286
O	0.200726	2.653777	-0.931114
O	-3.109981	-1.901133	1.857670
N	-0.110504	1.110497	0.703687
N	-1.672839	1.396784	-0.995501
N	-3.612183	0.274506	-1.406817
N	-2.361854	-0.223110	0.518921
N	-4.341654	-1.405692	0.071293
C	2.983392	-0.026335	0.138632
C	2.245322	-1.309821	0.444519
C	2.611612	1.256779	0.556608
C	1.956917	-2.180327	-0.779067
C	4.161326	-0.117887	-0.601003
C	3.354975	2.386390	0.224725
C	0.879859	-1.639024	-1.674810
C	4.916318	0.994853	-0.928103
C	4.509274	2.256546	-0.523177
C	-0.472206	1.779689	-0.431754
C	-2.573953	0.444377	-0.607405
C	-4.479475	-0.656478	-1.013891
C	-3.261025	-1.150693	0.792778
C	-5.691807	-0.847959	-1.848651
C	-1.939872	-1.734795	2.659588
H	2.876518	-1.900177	1.111326
H	1.325747	-1.150206	0.999499
H	2.854975	-2.334608	-1.377116
H	1.640522	-3.168620	-0.441574
H	4.506272	-1.091283	-0.924866
H	3.041953	3.367724	0.548431
H	5.825684	0.873080	-1.500759
H	5.085744	3.134114	-0.779749
H	-0.762949	0.411530	1.082596
H	-1.901962	1.883575	-1.852728
H	-6.375582	-0.012233	-1.685734
H	-5.437828	-0.852061	-2.907218
H	-6.210890	-1.767684	-1.594818
H	-2.030530	-2.457364	3.464635
H	-1.883658	-0.733520	3.085262
H	-1.036814	-1.953678	2.088746

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	1.770763
S1	N9	1.667152
S1	O5	1.453209
S1	O6	1.449163
F2	C20	1.339787
F3	C20	1.343056
F4	C20	1.345434
O7	C23	1.210879
O8	C28	1.428249
O8	C26	1.311476
N9	C23	1.366701
N9	H37	1.028500
N10	C23	1.380560
N10	C24	1.367371
N10	H38	1.012078
N11	C25	1.331660
N11	C24	1.321301
N12	C24	1.326324
N12	C26	1.320574
N13	C25	1.325874
N13	C26	1.324131
C14	C15	1.511837
C14	C16	1.399752
C14	C18	1.393905
C15	C17	1.529092
C15	H29	1.091586
C15	H30	1.085863
C16	C19	1.392392
C17	C20	1.501805
C17	H32	1.091206
C17	H31	1.089942
C18	C21	1.383907
C18	H33	1.082301
C19	C22	1.381529
C19	H34	1.079715
C21	C22	1.386189
C21	H35	1.081531
C22	H36	1.080867
C25	C27	1.484331
C27	H39	1.092029
C27	H40	1.088617
C27	H41	1.086173
C28	H44	1.090543
C28	H43	1.089454
C28	H42	1.085553

Solvation input


CPCM Dielectric	-0.05015451Eh
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	-1853.88254022	Eh
Nuclear Repulsion	3186.46667694	Eh
Electronic Energy	-5040.34921716	Eh
One Electron Energy	-8885.23328152	Eh
Two Electron Energy	3844.88406436	Eh
Potential Energy	-3701.28827677	Eh
Kinetic Energy	1847.40573654	Eh
Virial Ratio	2.00350589
Dispersion correction	-0.027421759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16123	1.03844	0.87721
y	-4.26632	1.80928	-2.45704
z	5.79976	-6.79150	-0.99174
μ [Debye]			7.09436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88254022	Eh
Final Single Point Energy	-1853.90996198
CPCM Dielectric	-0.05015451	Eh
Nuclear Repulsion	3186.46667694	Eh
Dispersion correction	-0.027421759	Eh

Report data

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