prosulfuron_CONF489_gas

Title:	prosulfuron_CONF489_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427132
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_CONF489_gas
S	1.082199	1.632244	-1.576893
F	0.363347	-3.084539	1.025123
F	2.067140	-4.326001	1.466974
F	1.643568	-3.758419	-0.567518
O	1.034933	2.957917	-2.138109
O	1.072114	0.468763	-2.439913
O	-0.048870	3.235665	0.709137
O	-3.229492	-1.879357	-1.199401
N	-0.256763	1.379701	-0.596557
N	-1.921984	1.991939	0.909824
N	-3.960564	1.075538	1.328362
N	-2.508466	0.032777	-0.201197
N	-4.624843	-0.897719	0.229496
C	2.812302	0.351769	0.198349
C	2.050359	-0.935254	-0.005295
C	2.441793	1.548601	-0.434874
C	2.504496	-2.092062	0.875462
C	3.917768	0.413332	1.039298
C	3.126479	2.735454	-0.223869
C	1.644488	-3.318251	0.697098
C	4.618143	1.593016	1.247739
C	4.223445	2.759009	0.620566
C	-0.676473	2.276439	0.349301
C	-2.821418	0.994148	0.661749
C	-4.831080	0.103320	1.070016
C	-3.446902	-0.887717	-0.373221
C	-6.127761	0.138119	1.803428
C	-1.972437	-1.971878	-1.858232
H	0.992017	-0.744964	0.186497
H	2.121315	-1.224863	-1.053687
H	3.534395	-2.376322	0.647740
H	2.471183	-1.817322	1.932454
H	4.254453	-0.475918	1.553347
H	2.798748	3.640598	-0.713458
H	5.473653	1.592926	1.910111
H	4.756903	3.684482	0.786382
H	-0.878063	0.601273	-0.836178
H	-2.228111	2.671764	1.591086
H	-5.984195	-0.246677	2.814967
H	-6.490216	1.159742	1.896294
H	-6.869195	-0.481299	1.306908
H	-2.039034	-2.852074	-2.490636
H	-1.157084	-2.105712	-1.146954
H	-1.769161	-1.099344	-2.480120

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	1.777554
S1	N9	1.678587
S1	O6	1.448652
S1	O5	1.440349
F2	C20	1.342961
F3	C20	1.336751
F4	C20	1.339030
O7	C23	1.201450
O8	C28	1.422254
O8	C26	1.308889
N9	C23	1.369286
N9	H37	1.024394
N10	C23	1.395143
N10	C24	1.366056
N10	H38	1.009947
N11	C25	1.330319
N11	C24	1.322366
N12	C24	1.329229
N12	C26	1.325731
N13	C25	1.323286
N13	C26	1.323221
C14	C15	1.509456
C14	C16	1.403800
C14	C18	1.390338
C15	C17	1.523213
C15	H29	1.092283
C15	H30	1.089970
C16	C19	1.386340
C17	C20	1.508299
C17	H32	1.092622
C17	H31	1.092407
C18	C21	1.387670
C18	H33	1.080911
C19	C22	1.384543
C19	H34	1.079996
C21	C22	1.381547
C21	H35	1.081958
C22	H36	1.081005
C25	C27	1.490129
C27	H39	1.091737
C27	H40	1.087985
C27	H41	1.086248
C28	H44	1.090588
C28	H43	1.090242
C28	H42	1.085871

Total SCF energy

	Value	Units
Total Energy	-1853.85681220	Eh
Nuclear Repulsion	3041.37716711	Eh
Electronic Energy	-4895.23397930	Eh
One Electron Energy	-8593.70461045	Eh
Two Electron Energy	3698.47063115	Eh
Potential Energy	-3701.28855303	Eh
Kinetic Energy	1847.43174083	Eh
Virial Ratio	2.00347784
Dispersion correction	-0.024380338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.73098	5.08952	0.35854
y	9.99123	-10.34508	-0.35385
z	3.66796	-2.31918	1.34878
μ [Debye]			3.65964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8568122	Eh
Final Single Point Energy	-1853.88119253
Nuclear Repulsion	3041.37716711	Eh
Dispersion correction	-0.024380338	Eh

Report data

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