prosulfuron_CONF480_octanol

Title:	prosulfuron_CONF480_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427068
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_CONF480_octanol
S	0.558271	-0.290931	-1.056309
F	4.716104	-3.128532	1.884212
F	4.778620	-4.009947	-0.078981
F	2.900626	-3.801754	0.950813
O	0.227425	-0.047510	-2.449007
O	0.816024	-1.646358	-0.622041
O	-0.016322	0.011780	1.861152
O	-4.588523	1.253342	-2.273985
N	-0.777161	0.315188	-0.255324
N	-2.174256	0.609549	1.579395
N	-4.410763	1.037496	1.670182
N	-3.327276	0.934087	-0.410805
N	-5.636209	1.350817	-0.313022
C	2.912505	0.460217	0.288618
C	3.108412	-0.865686	0.975537
C	1.875140	0.802424	-0.586265
C	3.888984	-1.833148	0.082634
C	3.882239	1.438803	0.512601
C	1.806570	2.058942	-1.188059
C	4.068392	-3.187548	0.708546
C	3.827394	2.686682	-0.081238
C	2.780483	3.003978	-0.934054
C	-0.917642	0.286121	1.101515
C	-3.340297	0.868160	0.914091
C	-5.539565	1.273068	1.006368
C	-4.500788	1.175300	-0.969849
C	-6.781366	1.427061	1.808835
C	-3.409343	1.072364	-3.059388
H	3.678627	-0.675716	1.885627
H	2.161586	-1.295614	1.286117
H	3.385091	-1.972413	-0.874324
H	4.879375	-1.428204	-0.135758
H	4.702134	1.207464	1.181384
H	0.994016	2.309641	-1.856706
H	4.602397	3.412978	0.124708
H	2.722241	3.976725	-1.402566
H	-1.600034	0.558906	-0.821226
H	-2.253003	0.588684	2.588564
H	-6.590352	1.994860	2.717888
H	-7.567605	1.908424	1.232896
H	-7.139405	0.440977	2.113523
H	-2.990409	0.074652	-2.927770
H	-2.656916	1.827113	-2.830884
H	-3.724937	1.189000	-4.092177

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	1.774968
S1	N9	1.671028
S1	O5	1.452006
S1	O6	1.446447
F2	C20	1.343579
F3	C20	1.342000
F4	C20	1.341499
O7	C23	1.210243
O8	C28	1.428312
O8	C26	1.309412
N9	C23	1.364402
N9	H37	1.027990
N10	C23	1.382770
N10	C24	1.367173
N10	H38	1.012452
N11	C25	1.330540
N11	C24	1.321456
N12	C24	1.326599
N12	C26	1.322061
N13	C25	1.325208
N13	C26	1.323408
C14	C15	1.506073
C14	C16	1.399519
C14	C18	1.395773
C15	C17	1.530539
C15	H29	1.090641
C15	H30	1.085255
C16	C19	1.394882
C17	C20	1.502782
C17	H32	1.092039
C17	H31	1.090446
C18	C21	1.383060
C18	H33	1.083059
C19	C22	1.380622
C19	H34	1.081750
C21	C22	1.387081
C21	H35	1.081919
C22	H36	1.081264
C25	C27	1.486518
C27	H41	1.092423
C27	H39	1.088696
C27	H40	1.087009
C28	H42	1.090073
C28	H43	1.089957
C28	H44	1.086212

Solvation input


CPCM Dielectric	-0.03879967Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88877577	Eh
Nuclear Repulsion	2962.88218062	Eh
Electronic Energy	-4816.77095639	Eh
One Electron Energy	-8437.91399765	Eh
Two Electron Energy	3621.14304126	Eh
Potential Energy	-3701.28303333	Eh
Kinetic Energy	1847.39425757	Eh
Virial Ratio	2.00351550
Dispersion correction	-0.023595898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.70785	18.18921	-0.51864
y	24.05691	-20.90594	3.15097
z	-4.25190	4.28756	0.03567
μ [Debye]			8.11740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88877577	Eh
Final Single Point Energy	-1853.91237167
CPCM Dielectric	-0.03879967	Eh
Nuclear Repulsion	2962.88218062	Eh
Dispersion correction	-0.023595898	Eh

Report data

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