prosulfuron_CONF424_gas

Title:	prosulfuron_CONF424_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427169
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_CONF424_gas
S	0.352848	-0.804451	0.758187
F	5.361848	-3.410290	-0.439820
F	5.060814	-1.380071	0.205292
F	5.451452	-1.801003	-1.869367
O	0.484431	-2.094969	0.127102
O	0.124228	-0.709699	2.185588
O	-0.446059	-0.052841	-2.073621
O	-4.547813	0.986641	2.605472
N	-0.990028	-0.005875	0.137557
N	-2.487905	0.707370	-1.492201
N	-4.634217	1.444831	-1.324300
N	-3.457106	0.833982	0.617783
N	-5.679639	1.582531	0.781488
C	2.591783	0.036433	-0.732190
C	2.620545	-1.179869	-1.622329
C	1.696775	0.273883	0.316596
C	3.320452	-2.406723	-1.030692
C	3.555377	1.020864	-0.956684
C	1.782000	1.419066	1.106764
C	4.797078	-2.244673	-0.782461
C	3.640624	2.165924	-0.188633
C	2.752521	2.367288	0.856591
C	-1.231344	0.180842	-1.191681
C	-3.557974	1.001817	-0.696322
C	-5.668533	1.722302	-0.534976
C	-4.550577	1.132991	1.303754
C	-6.917573	2.198734	-1.193094
C	-3.375752	0.490505	3.240473
H	1.614511	-1.474700	-1.903022
H	3.114647	-0.899014	-2.553438
H	2.845235	-2.708605	-0.097981
H	3.192109	-3.239431	-1.725567
H	4.262335	0.873032	-1.762863
H	1.090390	1.567512	1.924247
H	4.407089	2.898908	-0.402460
H	2.815161	3.253000	1.473565
H	-1.739265	0.216481	0.799737
H	-2.643641	0.857045	-2.478758
H	-7.462890	1.343379	-1.597055
H	-7.562631	2.704453	-0.480270
H	-6.686820	2.856777	-2.028035
H	-2.521537	1.151909	3.091275
H	-3.114241	-0.508377	2.889833
H	-3.613257	0.447023	4.299159

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	1.778749
S1	N9	1.681137
S1	O6	1.448696
S1	O5	1.442574
F2	C20	1.339788
F3	C20	1.338936
F4	C20	1.344029
O7	C23	1.203785
O8	C28	1.422359
O8	C26	1.309922
N9	C23	1.363807
N9	H37	1.024344
N10	C23	1.395166
N10	C24	1.365712
N10	H38	1.009926
N11	C25	1.330350
N11	C24	1.322466
N12	C24	1.328614
N12	C26	1.325006
N13	C25	1.323910
N13	C26	1.322735
C14	C15	1.507503
C14	C16	1.399062
C14	C18	1.395713
C15	C17	1.531364
C15	H30	1.090862
C15	H29	1.085273
C16	C19	1.393941
C17	C20	1.506089
C17	H32	1.092120
C17	H31	1.089456
C18	C21	1.381424
C18	H33	1.082390
C19	C22	1.379718
C19	H34	1.081036
C21	C22	1.386278
C21	H35	1.081876
C22	H36	1.081234
C25	C27	1.490036
C27	H39	1.091873
C27	H41	1.087839
C27	H40	1.086264
C28	H42	1.090596
C28	H43	1.090459
C28	H44	1.085871

Total SCF energy

	Value	Units
Total Energy	-1853.85668356	Eh
Nuclear Repulsion	2979.01787236	Eh
Electronic Energy	-4832.87455593	Eh
One Electron Energy	-8469.67098143	Eh
Two Electron Energy	3636.79642550	Eh
Potential Energy	-3701.29673685	Eh
Kinetic Energy	1847.44005329	Eh
Virial Ratio	2.00347325
Dispersion correction	-0.024219829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.32936	25.12111	-1.20825
y	15.16464	-13.60452	1.56012
z	1.85262	-2.06238	-0.20977
μ [Debye]			5.04395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85668356	Eh
Final Single Point Energy	-1853.88090339
Nuclear Repulsion	2979.01787236	Eh
Dispersion correction	-0.024219829	Eh

Report data

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