prosulfuron_CONF501_gas

Title:	prosulfuron_CONF501_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427127
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_CONF501_gas
S	1.229918	1.714388	1.814697
F	1.054128	-4.003720	-1.763837
F	-0.368719	-2.552938	-1.050525
F	0.896996	-3.593877	0.345470
O	1.228027	0.535504	2.657447
O	1.338232	3.029731	2.389749
O	0.045114	3.338259	-0.442467
O	-2.854624	-1.994431	1.305144
N	-0.215578	1.573486	0.976710
N	-1.706784	1.949106	-0.765779
N	-3.401265	0.665004	-1.573626
N	-2.225793	-0.032511	0.341201
N	-3.966145	-1.360876	-0.515095
C	2.638928	0.358131	-0.179358
C	1.756355	-0.848449	0.029133
C	2.460789	1.551099	0.539523
C	1.916987	-1.947463	-1.014284
C	3.671531	0.343087	-1.110048
C	3.254720	2.665850	0.319651
C	0.874134	-3.028132	-0.868332
C	4.482599	1.448205	-1.325764
C	4.274043	2.615080	-0.616175
C	-0.563917	2.367652	-0.081820
C	-2.464395	0.817148	-0.651635
C	-4.122603	-0.446015	-1.459195
C	-3.007067	-1.104924	0.357679
C	-5.166998	-0.697090	-2.491758
C	-1.857293	-1.790192	2.297220
H	1.939548	-1.252472	1.025522
H	0.715469	-0.524267	0.021337
H	1.827672	-1.540220	-2.024276
H	2.898464	-2.421312	-0.942753
H	3.860556	-0.549393	-1.690284
H	3.072171	3.574259	0.874640
H	5.276283	1.390380	-2.058766
H	4.892310	3.485118	-0.787446
H	-0.804842	0.762836	1.187791
H	-1.955057	2.542110	-1.544699
H	-5.510621	0.233935	-2.934737
H	-4.743653	-1.311122	-3.289343
H	-6.003086	-1.247127	-2.067175
H	-2.028000	-0.872148	2.860540
H	-0.855304	-1.765521	1.869496
H	-1.934877	-2.640779	2.967769

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	1.779825
S1	N9	1.676763
S1	O5	1.449137
S1	O6	1.439633
F2	C20	1.336450
F3	C20	1.343014
F4	C20	1.339368
O7	C23	1.201276
O8	C28	1.421477
O8	C26	1.308492
N9	C23	1.368403
N9	H37	1.024178
N10	C23	1.396111
N10	C24	1.366869
N10	H38	1.009955
N11	C25	1.329581
N11	C24	1.323231
N12	C24	1.328373
N12	C26	1.326925
N13	C25	1.323924
N13	C26	1.321770
C14	C15	1.509384
C14	C16	1.404171
C14	C18	1.390208
C15	C17	1.523927
C15	H29	1.090681
C15	H30	1.090229
C16	C19	1.386124
C17	C20	1.508870
C17	H31	1.092661
C17	H32	1.092221
C18	C21	1.387678
C18	H33	1.081168
C19	C22	1.384690
C19	H34	1.080067
C21	C22	1.381524
C21	H35	1.081929
C22	H36	1.080997
C25	C27	1.489962
C27	H40	1.091970
C27	H41	1.087131
C27	H39	1.086791
C28	H42	1.090539
C28	H43	1.089742
C28	H44	1.085888

Total SCF energy

	Value	Units
Total Energy	-1853.85544566	Eh
Nuclear Repulsion	3119.44281756	Eh
Electronic Energy	-4973.29826322	Eh
One Electron Energy	-8749.75593689	Eh
Two Electron Energy	3776.45767368	Eh
Potential Energy	-3701.28836391	Eh
Kinetic Energy	1847.43291825	Eh
Virial Ratio	2.00347646
Dispersion correction	-0.026423624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04434	1.39092	0.34658
y	7.28353	-7.82689	-0.54336
z	-3.89047	2.48949	-1.40098
μ [Debye]			3.91973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85544566	Eh
Final Single Point Energy	-1853.88186928
Nuclear Repulsion	3119.44281756	Eh
Dispersion correction	-0.026423624	Eh

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