prosulfuron_CONF447_water

Title:	prosulfuron_CONF447_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427015
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_CONF447_water
S	1.207556	1.500389	1.606129
F	0.800541	-2.488022	-2.682914
F	1.144207	-0.467938	-2.022218
F	-0.230927	-1.730494	-0.954709
O	1.197098	0.542655	2.698603
O	1.103812	2.910890	1.923361
O	0.228422	2.591350	-0.957003
O	-3.195989	-1.866584	1.857086
N	-0.099600	1.047986	0.673990
N	-1.650388	1.345990	-1.036283
N	-3.644440	0.312417	-1.412515
N	-2.385397	-0.238570	0.493266
N	-4.438598	-1.309474	0.096491
C	3.037987	-0.020179	0.160841
C	2.357971	-1.328646	0.491963
C	2.617055	1.252881	0.562329
C	2.070948	-2.218449	-0.717815
C	4.210976	-0.074797	-0.590663
C	3.310223	2.406639	0.204954
C	0.953523	-1.725913	-1.591188
C	4.913444	1.062949	-0.946996
C	4.459051	2.313001	-0.556170
C	-0.452554	1.720526	-0.462220
C	-2.586077	0.435319	-0.630760
C	-4.554226	-0.564987	-0.994626
C	-3.329137	-1.113117	0.791916
C	-5.792712	-0.694162	-1.802635
C	-1.997042	-1.768207	2.627477
H	3.030687	-1.889249	1.142926
H	1.449428	-1.200995	1.072012
H	2.958534	-2.344742	-1.337610
H	1.800542	-3.214372	-0.364237
H	4.592146	-1.038617	-0.902953
H	2.959809	3.379410	0.515452
H	5.819489	0.970236	-1.530328
H	4.994734	3.209811	-0.833818
H	-0.757478	0.353105	1.049478
H	-1.871276	1.840619	-1.890910
H	-5.568126	-0.676869	-2.867393
H	-6.336816	-1.602075	-1.558682
H	-6.443642	0.158361	-1.596921
H	-2.101654	-2.496091	3.426095
H	-1.881494	-0.776536	3.063440
H	-1.121102	-2.021649	2.029700

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	1.771289
S1	N9	1.667995
S1	O5	1.452881
S1	O6	1.449452
F2	C20	1.340179
F3	C20	1.343372
F4	C20	1.344637
O7	C23	1.211145
O8	C28	1.428515
O8	C26	1.311498
N9	C23	1.366697
N9	H37	1.027937
N10	C23	1.380084
N10	C24	1.367218
N10	H38	1.011848
N11	C25	1.331232
N11	C24	1.321506
N12	C24	1.325833
N12	C26	1.320859
N13	C25	1.325959
N13	C26	1.324038
C14	C15	1.511340
C14	C16	1.399664
C14	C18	1.394147
C15	C17	1.528952
C15	H29	1.091135
C15	H30	1.085450
C16	C19	1.392608
C17	C20	1.501336
C17	H32	1.090871
C17	H31	1.089910
C18	C21	1.383799
C18	H33	1.082481
C19	C22	1.381262
C19	H34	1.079575
C21	C22	1.386307
C21	H35	1.081568
C22	H36	1.080885
C25	C27	1.484390
C27	H41	1.092165
C27	H39	1.088323
C27	H40	1.086217
C28	H44	1.090340
C28	H43	1.089416
C28	H42	1.085610

Solvation input


CPCM Dielectric	-0.04989944Eh
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	-1853.88264062	Eh
Nuclear Repulsion	3179.84592921	Eh
Electronic Energy	-5033.72856983	Eh
One Electron Energy	-8872.03730124	Eh
Two Electron Energy	3838.30873141	Eh
Potential Energy	-3701.29193993	Eh
Kinetic Energy	1847.40929930	Eh
Virial Ratio	2.00350401
Dispersion correction	-0.027212240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32127	1.26626	0.94499
y	-3.43458	1.04542	-2.38915
z	5.49728	-6.50321	-1.00593
μ [Debye]			7.01321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88264062	Eh
Final Single Point Energy	-1853.90985286
CPCM Dielectric	-0.04989944	Eh
Nuclear Repulsion	3179.84592921	Eh
Dispersion correction	-0.027212240	Eh

Report data

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