primisulfuron_CONF103_gas

Title:	primisulfuron_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425675
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF103_gas
S	-2.483192	-0.368841	1.469492
F	0.348287	3.054289	1.585568
F	0.399323	4.337840	-0.156288
F	6.844412	-1.689492	-1.132349
F	6.006102	-1.959662	0.844378
O	-2.717469	1.048897	1.300217
O	-2.870918	-1.058268	2.671277
O	-3.514233	1.565839	-1.969813
O	-1.471072	0.868469	-1.390516
O	-0.742562	-2.803682	1.339215
O	1.898167	2.793684	0.010437
O	5.288560	-0.336250	-0.493255
N	-0.832692	-0.531212	1.240921
N	1.149176	-1.688521	0.838886
N	1.489620	0.581206	0.448012
N	3.210938	-1.009164	0.183853
C	-3.202778	-1.226258	0.085576
C	-3.321882	-0.608574	-1.159356
C	-3.747985	-2.477948	0.317319
C	-4.015141	-1.267656	-2.165276
C	-4.411610	-3.134923	-0.707309
C	-4.548883	-2.528419	-1.943632
C	-2.655972	0.687929	-1.487069
C	-0.206592	-1.741295	1.160964
C	1.967208	-0.654151	0.477842
C	2.328357	1.533413	0.076252
C	4.024551	-0.038340	-0.174262
C	3.648424	1.292909	-0.259287
C	-2.996091	2.841490	-2.335936
C	0.568833	3.082991	0.264592
C	5.714806	-1.645707	-0.424920
H	-3.658629	-2.933563	1.292466
H	-0.314003	0.308551	0.985120
H	-4.130789	-0.799403	-3.133438
H	-4.828997	-4.116479	-0.530383
H	-5.077497	-3.032659	-2.741267
H	1.590630	-2.596154	0.828030
H	4.327023	2.075769	-0.560426
H	-2.602456	3.367499	-1.465865
H	-3.835625	3.397046	-2.743135
H	-2.211820	2.757945	-3.088341
H	-0.125289	2.417125	-0.248142
H	4.990280	-2.358181	-0.820243

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	C17	1.779941
S1	N13	1.674144
S1	O6	1.446900
S1	O7	1.438725
F2	C30	1.339568
F3	C30	1.334361
F4	C31	1.333560
F5	C31	1.339604
O8	C29	1.424711
O8	C23	1.319235
O9	C23	1.202458
O10	C24	1.203205
O11	C30	1.383988
O11	C26	1.333296
O12	C31	1.378780
O12	C27	1.337246
N13	C24	1.364806
N13	H33	1.019644
N14	C24	1.394499
N14	C25	1.367278
N14	H37	1.009355
N15	C25	1.324797
N15	C26	1.322265
N16	C25	1.326397
N16	C27	1.316325
C17	C18	1.394839
C17	C19	1.384804
C18	C23	1.493905
C18	C20	1.388118
C19	C21	1.386318
C19	H32	1.080038
C20	C22	1.386914
C20	H34	1.081653
C21	C22	1.383902
C21	H35	1.081188
C22	H36	1.081625
C26	C28	1.383114
C27	C28	1.385974
C28	H38	1.078912
C29	H39	1.090256
C29	H41	1.090034
C29	H40	1.085942
C30	H42	1.089990
C31	H43	1.090338

Total SCF energy

	Value	Units
Total Energy	-2122.24310659	Eh
Nuclear Repulsion	3568.89875079	Eh
Electronic Energy	-5691.14185738	Eh
One Electron Energy	-10019.65738548	Eh
Two Electron Energy	4328.51552810	Eh
Potential Energy	-4237.35932857	Eh
Kinetic Energy	2115.11622199	Eh
Virial Ratio	2.00336950
Dispersion correction	-0.024774576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.05320	27.67191	-0.38129
y	-4.58661	4.25233	-0.33428
z	-12.83607	10.30195	-2.53412
μ [Debye]			6.56891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24310659	Eh
Final Single Point Energy	-2122.26788116
Nuclear Repulsion	3568.89875079	Eh
Dispersion correction	-0.024774576	Eh

Report data

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