prosulfuron_CONF458_gas

Title:	prosulfuron_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427144
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_CONF458_gas
S	0.257723	-1.054308	0.659305
F	5.005250	-1.294740	0.330653
F	5.531399	-1.566463	-1.738820
F	5.487557	-3.258050	-0.405143
O	0.481964	-2.289271	-0.050292
O	-0.034552	-1.066286	2.078294
O	-0.445968	-0.138806	-2.146874
O	-4.584493	0.956438	2.491058
N	-1.093599	-0.275619	0.032481
N	-2.450784	0.719322	-1.571815
N	-4.470311	1.750914	-1.384149
N	-3.463738	0.805513	0.519860
N	-5.549245	1.874746	0.705585
C	2.506531	0.001374	-0.672113
C	2.656447	-1.161181	-1.620012
C	1.557997	0.120181	0.348853
C	3.410326	-2.368018	-1.053799
C	3.409104	1.057999	-0.803796
C	1.537668	1.221141	1.203822
C	4.856759	-2.117591	-0.715148
C	3.387931	2.160987	0.027396
C	2.451069	2.243111	1.046020
C	-1.252793	0.066799	-1.277494
C	-3.492959	1.099007	-0.775462
C	-5.474396	2.119346	-0.593929
C	-4.520902	1.212326	1.207778
C	-6.613948	2.840484	-1.227706
C	-3.523056	0.235257	3.103936
H	1.686613	-1.506697	-1.963597
H	3.173526	-0.800904	-2.510346
H	2.909988	-2.753100	-0.165714
H	3.378838	-3.168147	-1.796483
H	4.154061	1.002685	-1.587030
H	0.807761	1.278041	1.999365
H	4.109501	2.954295	-0.115475
H	2.430927	3.093988	1.712887
H	-1.840812	-0.038318	0.691036
H	-2.548245	0.977523	-2.543338
H	-7.138693	3.450779	-0.497621
H	-6.271765	3.452952	-2.058508
H	-7.324224	2.113710	-1.627262
H	-3.395789	-0.754615	2.664343
H	-3.805422	0.129692	4.147150
H	-2.576089	0.773051	3.041783

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	1.779471
S1	N9	1.680874
S1	O6	1.448826
S1	O5	1.441855
F2	C20	1.338967
F3	C20	1.344167
F4	C20	1.339648
O7	C23	1.203770
O8	C28	1.422101
O8	C26	1.310088
N9	C23	1.363315
N9	H37	1.023882
N10	C23	1.395562
N10	C24	1.365455
N10	H38	1.009962
N11	C25	1.329803
N11	C24	1.323140
N12	C24	1.328477
N12	C26	1.325264
N13	C25	1.324450
N13	C26	1.322304
C14	C15	1.507488
C14	C16	1.398643
C14	C18	1.395863
C15	C17	1.531465
C15	H30	1.090809
C15	H29	1.085362
C16	C19	1.394094
C17	C20	1.506508
C17	H32	1.092144
C17	H31	1.089643
C18	C21	1.381272
C18	H33	1.082347
C19	C22	1.379719
C19	H34	1.081152
C21	C22	1.386380
C21	H35	1.081856
C22	H36	1.081253
C25	C27	1.490064
C27	H41	1.091942
C27	H40	1.087400
C27	H39	1.086665
C28	H44	1.090794
C28	H42	1.090544
C28	H43	1.085896

Total SCF energy

	Value	Units
Total Energy	-1853.85647897	Eh
Nuclear Repulsion	2986.06578423	Eh
Electronic Energy	-4839.92226320	Eh
One Electron Energy	-8483.70673981	Eh
Two Electron Energy	3643.78447660	Eh
Potential Energy	-3701.29317389	Eh
Kinetic Energy	1847.43669492	Eh
Virial Ratio	2.00347497
Dispersion correction	-0.024387450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.48711	25.25921	-1.22790
y	15.47510	-13.87187	1.60323
z	1.74256	-1.90229	-0.15972
μ [Debye]			5.14900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85647897	Eh
Final Single Point Energy	-1853.88086642
Nuclear Repulsion	2986.06578423	Eh
Dispersion correction	-0.024387450	Eh

Report data

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