prosulfuron_CONF457_gas

Title:	prosulfuron_CONF457_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427145
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_CONF457_gas
S	0.261780	-1.048874	0.665195
F	5.009223	-1.283718	0.322789
F	5.528339	-1.574556	-1.745788
F	5.488547	-3.253916	-0.396451
O	0.484472	-2.287615	-0.038331
O	-0.023229	-1.054073	2.085755
O	-0.449555	-0.149068	-2.141629
O	-4.579435	0.961184	2.499337
N	-1.092839	-0.276375	0.039678
N	-2.455208	0.707235	-1.567268
N	-4.475986	1.736212	-1.380167
N	-3.463755	0.801597	0.525995
N	-5.549830	1.869492	0.711674
C	2.505230	0.002004	-0.679729
C	2.653708	-1.166843	-1.619946
C	1.558756	0.126424	0.342339
C	3.409490	-2.369185	-1.046579
C	3.406612	1.058460	-0.820141
C	1.538448	1.233193	1.189660
C	4.857012	-2.116098	-0.714936
C	3.385998	2.166734	0.003964
C	2.450609	2.254913	1.023452
C	-1.255438	0.058661	-1.272030
C	-3.496237	1.089261	-0.770596
C	-5.478750	2.107146	-0.589224
C	-4.519651	1.210245	1.214540
C	-6.621053	2.822026	-1.225037
C	-3.515850	0.243077	3.112546
H	1.683220	-1.515290	-1.958602
H	3.168452	-0.812735	-2.514076
H	2.912043	-2.746612	-0.153629
H	3.375378	-3.175457	-1.782389
H	4.150248	0.998868	-1.604346
H	0.810018	1.294672	1.986234
H	4.106789	2.959574	-0.145152
H	2.430597	3.110272	1.684519
H	-1.839991	-0.036924	0.697803
H	-2.554568	0.960446	-2.539889
H	-7.324952	2.091353	-1.628705
H	-7.151992	3.427962	-0.495897
H	-6.279824	3.437819	-2.053833
H	-3.390036	-0.748766	2.677123
H	-3.795110	0.142474	4.157121
H	-2.569255	0.780751	3.044957

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	1.779806
S1	N9	1.680184
S1	O6	1.448878
S1	O5	1.441881
F2	C20	1.338991
F3	C20	1.344100
F4	C20	1.339738
O7	C23	1.203662
O8	C28	1.422293
O8	C26	1.310080
N9	C23	1.363549
N9	H37	1.024061
N10	C23	1.395443
N10	C24	1.365420
N10	H38	1.009941
N11	C25	1.329932
N11	C24	1.322887
N12	C24	1.328516
N12	C26	1.325143
N13	C25	1.324337
N13	C26	1.322403
C14	C15	1.507401
C14	C16	1.398541
C14	C18	1.395817
C15	C17	1.531529
C15	H30	1.090790
C15	H29	1.085334
C16	C19	1.394024
C17	C20	1.506440
C17	H32	1.092087
C17	H31	1.089617
C18	C21	1.381248
C18	H33	1.082369
C19	C22	1.379701
C19	H34	1.081166
C21	C22	1.386392
C21	H35	1.081837
C22	H36	1.081226
C25	C27	1.490023
C27	H39	1.091927
C27	H41	1.087447
C27	H40	1.086600
C28	H44	1.090735
C28	H42	1.090493
C28	H43	1.085930

Total SCF energy

	Value	Units
Total Energy	-1853.85648339	Eh
Nuclear Repulsion	2986.28314382	Eh
Electronic Energy	-4840.13962721	Eh
One Electron Energy	-8484.14238667	Eh
Two Electron Energy	3644.00275946	Eh
Potential Energy	-3701.29590319	Eh
Kinetic Energy	1847.43941980	Eh
Virial Ratio	2.00347349
Dispersion correction	-0.024390161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.50824	25.26956	-1.23868
y	15.44119	-13.84049	1.60070
z	1.71918	-1.88719	-0.16801
μ [Debye]			5.16229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85648339	Eh
Final Single Point Energy	-1853.88087355
Nuclear Repulsion	2986.28314382	Eh
Dispersion correction	-0.024390161	Eh

Report data

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