prosulfuron_CONF507_water

Title:	prosulfuron_CONF507_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426995
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_CONF507_water
S	1.083265	1.586456	1.693305
F	0.265090	-2.971990	-1.202159
F	1.591490	-3.733842	0.306822
F	1.963902	-4.165801	-1.768085
O	1.097798	0.400592	2.530405
O	1.035111	2.885563	2.331230
O	-0.048314	3.292819	-0.450485
O	-3.175180	-1.918249	1.170603
N	-0.279580	1.382023	0.753611
N	-1.923570	2.069005	-0.740063
N	-3.978019	1.176974	-1.158306
N	-2.483700	0.049711	0.262622
N	-4.611754	-0.855090	-0.153988
C	2.755336	0.404980	-0.189238
C	1.963709	-0.875327	-0.084162
C	2.427438	1.560519	0.540542
C	2.407128	-1.969072	-1.047378
C	3.857519	0.503029	-1.032067
C	3.150590	2.740181	0.425706
C	1.560284	-3.204886	-0.926071
C	4.594146	1.673845	-1.147799
C	4.243406	2.797586	-0.421961
C	-0.696672	2.312987	-0.156115
C	-2.822376	1.058480	-0.531058
C	-4.846259	0.192823	-0.930753
C	-3.414373	-0.876468	0.410734
C	-6.172255	0.297808	-1.589739
C	-1.899265	-2.044374	1.798723
H	2.030252	-1.244948	0.939067
H	0.911733	-0.649515	-0.271117
H	2.347606	-1.628206	-2.082633
H	3.441258	-2.261642	-0.857208
H	4.163199	-0.349458	-1.621066
H	2.871235	3.616015	0.992202
H	5.444760	1.699892	-1.815218
H	4.807859	3.714899	-0.511363
H	-0.892239	0.576190	0.936553
H	-2.227334	2.789504	-1.383019
H	-6.053941	0.459556	-2.660694
H	-6.772282	-0.592087	-1.424691
H	-6.710390	1.160715	-1.194256
H	-1.698438	-1.213457	2.474254
H	-1.102023	-2.129618	1.060572
H	-1.944333	-2.964025	2.373722

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	1.770970
S1	N9	1.667982
S1	O5	1.451627
S1	O6	1.448084
F2	C20	1.344616
F3	C20	1.341936
F4	C20	1.339870
O7	C23	1.211236
O8	C28	1.427726
O8	C26	1.311458
N9	C23	1.366843
N9	H37	1.028682
N10	C23	1.380508
N10	C24	1.368465
N10	H38	1.012316
N11	C25	1.331981
N11	C24	1.320224
N12	C24	1.327495
N12	C26	1.321324
N13	C25	1.325322
N13	C26	1.324043
C14	C15	1.508940
C14	C16	1.405477
C14	C18	1.390964
C15	C17	1.523379
C15	H30	1.092061
C15	H29	1.089975
C16	C19	1.388430
C17	C20	1.503029
C17	H31	1.091552
C17	H32	1.091415
C18	C21	1.388101
C18	H33	1.080321
C19	C22	1.384226
C19	H34	1.079834
C21	C22	1.382987
C21	H35	1.081513
C22	H36	1.080770
C25	C27	1.484436
C27	H41	1.091148
C27	H39	1.089544
C27	H40	1.085903
C28	H43	1.089829
C28	H42	1.089540
C28	H44	1.085547

Solvation input


CPCM Dielectric	-0.04839023Eh
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	-1853.88395624	Eh
Nuclear Repulsion	3049.23348562	Eh
Electronic Energy	-4903.11744185	Eh
One Electron Energy	-8609.57943214	Eh
Two Electron Energy	3706.46199029	Eh
Potential Energy	-3701.27393590	Eh
Kinetic Energy	1847.38997967	Eh
Virial Ratio	2.00351522
Dispersion correction	-0.024623962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.60287	5.13703	0.53416
y	10.20953	-10.82240	-0.61287
z	-2.67025	0.45548	-2.21477
μ [Debye]			5.99678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88395624	Eh
Final Single Point Energy	-1853.9085802
CPCM Dielectric	-0.04839023	Eh
Nuclear Repulsion	3049.23348562	Eh
Dispersion correction	-0.024623962	Eh

Report data

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