prosulfuron_CONF533_octanol

Title:	prosulfuron_CONF533_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427048
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_CONF533_octanol
S	0.926935	0.986997	-1.460175
F	1.919569	-3.051196	-1.770970
F	3.804633	-3.868676	-1.139470
F	3.637343	-1.767410	-1.573124
O	0.909307	2.214881	-2.228138
O	0.880153	-0.280961	-2.161649
O	-0.004601	2.895337	0.603053
O	-6.130233	0.398230	2.085791
N	-0.415742	0.932901	-0.463639
N	-1.958791	1.847065	1.017616
N	-2.805727	-0.079950	0.025440
N	-4.048169	1.160468	1.587775
N	-4.970957	-0.769388	0.595043
C	2.595634	-0.009329	0.533433
C	1.816401	-1.295241	0.680900
C	2.296213	1.044792	-0.335111
C	2.642348	-2.558205	0.428907
C	3.695709	0.169565	1.371425
C	3.064490	2.204804	-0.378493
C	2.995669	-2.801976	-1.012212
C	4.473081	1.313759	1.333431
C	4.162760	2.335826	0.449441
C	-0.733588	1.955384	0.384993
C	-2.962778	0.934031	0.861066
C	-3.847617	-0.908542	-0.079381
C	-5.010993	0.277424	1.416301
C	-3.703881	-2.066897	-0.998822
C	-6.274659	1.485600	2.999067
H	1.472652	-1.348870	1.715789
H	0.915338	-1.324844	0.075879
H	3.569114	-2.537728	1.004993
H	2.079387	-3.424058	0.782424
H	3.947933	-0.610055	2.079996
H	2.809300	3.008685	-1.053226
H	5.320159	1.408285	2.000005
H	4.760598	3.236039	0.411240
H	-1.128446	0.207240	-0.634829
H	-2.157752	2.598542	1.666073
H	-4.673235	-2.483384	-1.260704
H	-3.169433	-1.782877	-1.903918
H	-3.119418	-2.849605	-0.509665
H	-7.271390	1.383416	3.419208
H	-6.192967	2.447223	2.493242
H	-5.537863	1.434253	3.800343

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	1.773142
S1	N9	1.672959
S1	O6	1.449818
S1	O5	1.448370
F2	C20	1.340080
F3	C20	1.344792
F4	C20	1.340408
O7	C23	1.209332
O8	C28	1.427342
O8	C26	1.309774
N9	C23	1.366263
N9	H37	1.031425
N10	C23	1.383137
N10	C24	1.366063
N10	H38	1.012324
N11	C25	1.335323
N11	C24	1.323289
N12	C24	1.325690
N12	C26	1.317649
N13	C26	1.331121
N13	C25	1.317613
C14	C15	1.510801
C14	C16	1.398282
C14	C18	1.394417
C15	C17	1.529957
C15	H29	1.091803
C15	H30	1.085745
C16	C19	1.392034
C17	C20	1.503690
C17	H32	1.091605
C17	H31	1.091416
C18	C21	1.383810
C18	H33	1.083281
C19	C22	1.381607
C19	H34	1.080098
C21	C22	1.386491
C21	H35	1.082034
C22	H36	1.081320
C25	C27	1.485873
C27	H41	1.092476
C27	H40	1.088807
C27	H39	1.087056
C28	H44	1.089747
C28	H43	1.089611
C28	H42	1.086477

Solvation input


CPCM Dielectric	-0.04529492Eh
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	-1853.88771282	Eh
Nuclear Repulsion	3012.44836366	Eh
Electronic Energy	-4866.33607649	Eh
One Electron Energy	-8537.65059365	Eh
Two Electron Energy	3671.31451716	Eh
Potential Energy	-3701.28483871	Eh
Kinetic Energy	1847.39712589	Eh
Virial Ratio	2.00351337
Dispersion correction	-0.023428967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.50422	15.49095	-1.01326
y	6.99241	-7.47079	-0.47838
z	17.82358	-13.99998	3.82360
μ [Debye]			10.12756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88771282	Eh
Final Single Point Energy	-1853.91114179
CPCM Dielectric	-0.04529492	Eh
Nuclear Repulsion	3012.44836366	Eh
Dispersion correction	-0.023428967	Eh

Report data

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