prosulfuron_CONF417_gas

Title:	prosulfuron_CONF417_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427176
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_CONF417_gas
S	1.312597	1.487046	1.772140
F	-0.209052	-2.550158	-0.389831
F	1.437568	-3.465530	-1.430422
F	-0.102168	-2.441695	-2.536757
O	1.349748	0.324561	2.637026
O	1.223332	2.811008	2.334378
O	0.174375	2.983530	-0.581758
O	-3.085754	-1.897881	1.736687
N	-0.021000	1.182684	0.801282
N	-1.642636	1.658189	-0.795326
N	-3.583837	0.586004	-1.303183
N	-2.296093	-0.143149	0.524815
N	-4.301670	-1.246065	-0.010010
C	3.041391	0.296994	-0.069543
C	2.280635	-1.004662	-0.073677
C	2.671568	1.453326	0.624464
C	1.411083	-1.105356	-1.330402
C	4.175126	0.380703	-0.872865
C	3.387907	2.637365	0.502504
C	0.635548	-2.393736	-1.421960
C	4.904696	1.551084	-0.993203
C	4.506958	2.686997	-0.308593
C	-0.438547	2.025586	-0.193714
C	-2.532238	0.660133	-0.505790
C	-4.437089	-0.392876	-1.012326
C	-3.217945	-1.073677	0.728962
C	-5.623316	-0.549648	-1.900071
C	-1.972313	-1.753060	2.610065
H	3.004688	-1.821444	-0.065492
H	1.680977	-1.123986	0.824034
H	0.700554	-0.278726	-1.366603
H	2.030569	-1.020250	-2.225996
H	4.494445	-0.502702	-1.413533
H	3.067421	3.518538	1.038380
H	5.783672	1.573845	-1.623546
H	5.062513	3.609746	-0.401805
H	-0.656183	0.434482	1.098723
H	-1.915380	2.251706	-1.565718
H	-6.414978	-1.095534	-1.394624
H	-5.986007	0.419065	-2.236403
H	-5.336757	-1.115931	-2.788473
H	-1.956895	-0.772545	3.087005
H	-1.027120	-1.913546	2.092893
H	-2.097041	-2.518560	3.370061

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	1.779073
S1	N9	1.677403
S1	O5	1.449407
S1	O6	1.441165
F2	C20	1.342798
F3	C20	1.338675
F4	C20	1.337646
O7	C23	1.201627
O8	C28	1.422502
O8	C26	1.308547
N9	C23	1.369250
N9	H37	1.025541
N10	C23	1.395259
N10	C24	1.367969
N10	H38	1.010028
N11	C25	1.330730
N11	C24	1.321814
N12	C24	1.327845
N12	C26	1.325658
N13	C25	1.323218
N13	C26	1.322973
C14	C15	1.507672
C14	C16	1.398399
C14	C18	1.392009
C15	C17	1.531541
C15	H29	1.091537
C15	H30	1.086146
C16	C19	1.389231
C17	C20	1.506572
C17	H32	1.092289
C17	H31	1.090632
C18	C21	1.384393
C18	H33	1.083832
C19	C22	1.382974
C19	H34	1.079972
C21	C22	1.384624
C21	H35	1.081873
C22	H36	1.081108
C25	C27	1.489900
C27	H41	1.091811
C27	H40	1.087690
C27	H39	1.086369
C28	H42	1.090467
C28	H43	1.089317
C28	H44	1.085883

Total SCF energy

	Value	Units
Total Energy	-1853.85709880	Eh
Nuclear Repulsion	3126.36143056	Eh
Electronic Energy	-4980.21852936	Eh
One Electron Energy	-8763.64782961	Eh
Two Electron Energy	3783.42930025	Eh
Potential Energy	-3701.29818672	Eh
Kinetic Energy	1847.44108791	Eh
Virial Ratio	2.00347292
Dispersion correction	-0.026713016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69170	1.04741	0.35571
y	6.83578	-7.14054	-0.30477
z	0.52068	-1.63789	-1.11721
μ [Debye]			3.07921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8570988	Eh
Final Single Point Energy	-1853.88381182
Nuclear Repulsion	3126.36143056	Eh
Dispersion correction	-0.026713016	Eh

Report data

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