prosulfuron_CONF423_water

Title:	prosulfuron_CONF423_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427031
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_CONF423_water
S	1.403137	1.813050	1.663713
F	0.595915	-0.848749	-1.184504
F	-0.453015	-2.624883	-0.578462
F	1.610596	-2.744804	-1.184785
O	1.429989	0.951538	2.830623
O	1.508528	3.244324	1.851253
O	0.131193	2.866088	-0.821130
O	-4.904852	-1.582155	-1.637269
N	-0.072612	1.463253	0.955695
N	-1.608354	1.434256	-0.793121
N	-2.090181	-0.226571	0.761536
N	-3.258504	-0.054956	-1.270962
N	-3.772908	-1.776028	0.260281
C	2.984341	-0.032789	0.273394
C	2.568823	-1.225616	1.103362
C	2.597734	1.304894	0.454330
C	1.152393	-1.777346	0.925340
C	3.895352	-0.275912	-0.752838
C	3.120113	2.331464	-0.327868
C	0.733719	-1.998795	-0.499795
C	4.408219	0.735167	-1.549179
C	4.027604	2.047966	-1.332101
C	-0.463682	1.981493	-0.246124
C	-2.334498	0.341647	-0.409996
C	-2.823901	-1.303366	1.045066
C	-3.949244	-1.107787	-0.876176
C	-2.536415	-2.017897	2.314358
C	-5.192162	-0.938874	-2.879972
H	3.272529	-2.026592	0.879845
H	2.697819	-1.013940	2.162576
H	1.107161	-2.738818	1.439206
H	0.406238	-1.148674	1.406038
H	4.225583	-1.292783	-0.920394
H	2.826705	3.356213	-0.158955
H	5.113920	0.493362	-2.332315
H	4.429503	2.850058	-1.934831
H	-0.655323	0.719185	1.365410
H	-1.867440	1.834605	-1.685973
H	-1.977135	-2.930574	2.097821
H	-1.945241	-1.408250	2.992473
H	-3.459019	-2.317644	2.807637
H	-4.342171	-0.987524	-3.558931
H	-5.483784	0.099917	-2.733344
H	-6.025182	-1.489397	-3.306509

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	1.774230
S1	N9	1.673763
S1	O5	1.450725
S1	O6	1.447351
F2	C20	1.345519
F3	C20	1.344066
F4	C20	1.339647
O7	C23	1.211205
O8	C28	1.428520
O8	C26	1.310524
N9	C23	1.365971
N9	H37	1.030076
N10	C23	1.381647
N10	C24	1.366698
N10	H38	1.012220
N11	C25	1.333500
N11	C24	1.324783
N12	C24	1.323761
N12	C26	1.319633
N13	C26	1.330103
N13	C25	1.319057
C14	C15	1.511403
C14	C16	1.404136
C14	C18	1.393629
C15	C17	1.530481
C15	H29	1.089369
C15	H30	1.087833
C16	C19	1.392322
C17	C20	1.501778
C17	H31	1.091115
C17	H32	1.087679
C18	C21	1.385450
C18	H33	1.082199
C19	C22	1.382894
C19	H34	1.079227
C21	C22	1.383991
C21	H35	1.081566
C22	H36	1.080814
C25	C27	1.484690
C27	H39	1.092091
C27	H41	1.088288
C27	H40	1.086736
C28	H42	1.088961
C28	H43	1.088866
C28	H44	1.085786

Solvation input


CPCM Dielectric	-0.04626800Eh
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	-1853.88040951	Eh
Nuclear Repulsion	3199.82669573	Eh
Electronic Energy	-5053.70710525	Eh
One Electron Energy	-8911.93272870	Eh
Two Electron Energy	3858.22562345	Eh
Potential Energy	-3701.28503871	Eh
Kinetic Energy	1847.40462920	Eh
Virial Ratio	2.00350534
Dispersion correction	-0.028705396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.15675	2.78489	-0.37186
y	-1.94908	-0.18789	-2.13697
z	1.41235	-2.85767	-1.44532
μ [Debye]			6.62521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88040951	Eh
Final Single Point Energy	-1853.90911491
CPCM Dielectric	-0.046268	Eh
Nuclear Repulsion	3199.82669573	Eh
Dispersion correction	-0.028705396	Eh

Report data

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