prosulfuron_CONF418_gas

Title:	prosulfuron_CONF418_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427175
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_CONF418_gas
S	1.137631	1.830288	-1.420316
F	0.309941	-3.046308	1.969959
F	1.634281	-3.708374	0.404398
F	-0.123362	-2.564253	-0.082762
O	0.952243	3.244504	-1.629133
O	1.103584	0.915680	-2.544364
O	0.233323	2.663575	1.328476
O	-3.276724	-1.461852	-1.899073
N	-0.070976	1.234817	-0.420269
N	-1.591963	1.332846	1.338037
N	-3.569744	0.252397	1.655040
N	-2.367220	-0.081982	-0.337819
N	-4.415728	-1.186238	-0.006173
C	3.091884	0.321520	-0.120508
C	2.356334	-0.975671	-0.339389
C	2.620841	1.590582	-0.470178
C	1.661209	-1.410470	0.953902
C	4.313239	0.264472	0.544736
C	3.326897	2.743645	-0.151029
C	0.871746	-2.685429	0.810912
C	5.032579	1.405185	0.857526
C	4.535394	2.651334	0.515035
C	-0.417787	1.823698	0.767509
C	-2.537603	0.468203	0.858868
C	-4.480887	-0.589997	1.172821
C	-3.341895	-0.893166	-0.722329
C	-5.673999	-0.857165	2.024517
C	-2.164357	-1.185504	-2.741645
H	1.646681	-0.903951	-1.158515
H	3.083561	-1.734422	-0.634316
H	2.398006	-1.556160	1.747001
H	0.983892	-0.629457	1.301569
H	4.709882	-0.706242	0.818922
H	2.928635	3.710792	-0.420143
H	5.981147	1.318002	1.370436
H	5.082938	3.550254	0.761853
H	-0.734351	0.574638	-0.840423
H	-1.810289	1.736498	2.237768
H	-6.227663	-1.716360	1.657704
H	-5.377764	-1.015441	3.059887
H	-6.333740	0.012296	2.010385
H	-2.348961	-1.737839	-3.658147
H	-1.229047	-1.527710	-2.300018
H	-2.082623	-0.122931	-2.973074

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	1.777676
S1	N9	1.677919
S1	O6	1.449535
S1	O5	1.441520
F2	C20	1.337628
F3	C20	1.339078
F4	C20	1.342973
O7	C23	1.201674
O8	C28	1.422553
O8	C26	1.308578
N9	C23	1.370356
N9	H37	1.025881
N10	C23	1.394678
N10	C24	1.368008
N10	H38	1.010008
N11	C25	1.331294
N11	C24	1.321279
N12	C24	1.328079
N12	C26	1.325088
N13	C26	1.323589
N13	C25	1.322791
C14	C15	1.507198
C14	C16	1.398095
C14	C18	1.391945
C15	C17	1.531290
C15	H30	1.091579
C15	H29	1.086148
C16	C19	1.389218
C17	C20	1.506393
C17	H31	1.092292
C17	H32	1.090693
C18	C21	1.384382
C18	H33	1.083877
C19	C22	1.382978
C19	H34	1.080004
C21	C22	1.384695
C21	H35	1.081877
C22	H36	1.081102
C25	C27	1.490061
C27	H41	1.091522
C27	H40	1.088484
C27	H39	1.085961
C28	H44	1.090551
C28	H43	1.089470
C28	H42	1.085877

Total SCF energy

	Value	Units
Total Energy	-1853.85731822	Eh
Nuclear Repulsion	3114.32662737	Eh
Electronic Energy	-4968.18394559	Eh
One Electron Energy	-8739.63568047	Eh
Two Electron Energy	3771.45173488	Eh
Potential Energy	-3701.29850534	Eh
Kinetic Energy	1847.44118712	Eh
Virial Ratio	2.00347298
Dispersion correction	-0.026341846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11514	1.59691	0.48177
y	7.36697	-7.86344	-0.49647
z	0.54243	0.39076	0.93319
μ [Debye]			2.95269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85731822	Eh
Final Single Point Energy	-1853.88366007
Nuclear Repulsion	3114.32662737	Eh
Dispersion correction	-0.026341846	Eh

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