prosulfuron_CONF503_gas

Title:	prosulfuron_CONF503_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427126
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_CONF503_gas
S	1.190353	1.704989	-1.606176
F	1.679254	-4.272899	1.518447
F	1.387900	-3.691356	-0.535399
F	0.070940	-2.940129	0.991416
O	1.216883	3.041456	-2.141898
O	1.209212	0.556267	-2.488971
O	-0.025186	3.259181	0.674152
O	-3.065063	-1.887150	-1.375786
N	-0.217582	1.470761	-0.724785
N	-1.858159	1.951739	0.850830
N	-3.801126	0.882804	1.352462
N	-2.393217	0.011383	-0.319041
N	-4.409219	-1.080405	0.203724
C	2.743784	0.350147	0.275763
C	1.932559	-0.899022	0.029993
C	2.469027	1.561657	-0.378335
C	2.268939	-2.069289	0.945412
C	3.800130	0.360391	1.179676
C	3.195592	2.714946	-0.125893
C	1.351136	-3.246432	0.727703
C	4.543580	1.505363	1.428536
C	4.241801	2.687654	0.780639
C	-0.635492	2.303700	0.276812
C	-2.707122	0.909174	0.609333
C	-4.619663	-0.136370	1.107317
C	-3.283053	-0.958721	-0.479400
C	-5.884461	-0.200762	1.892554
C	-1.864195	-1.849976	-2.136608
H	0.875255	-0.655169	0.152980
H	2.055537	-1.200701	-1.010364
H	3.292567	-2.413405	0.781236
H	2.189225	-1.780092	1.996055
H	4.062855	-0.542775	1.712388
H	2.940350	3.633939	-0.632605
H	5.359106	1.465644	2.138415
H	4.808270	3.586964	0.978009
H	-0.815554	0.680525	-0.983276
H	-2.164584	2.580706	1.579190
H	-6.638816	0.428036	1.415174
H	-6.268137	-1.216809	1.923726
H	-5.734814	0.179383	2.900397
H	-0.984779	-1.969209	-1.503948
H	-1.771375	-0.927701	-2.710988
H	-1.925875	-2.691351	-2.820248

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	1.778523
S1	N9	1.677496
S1	O6	1.448877
S1	O5	1.440085
F2	C20	1.336627
F3	C20	1.339677
F4	C20	1.342486
O7	C23	1.201373
O8	C28	1.422082
O8	C26	1.308819
N9	C23	1.368076
N9	H37	1.024139
N10	C23	1.395811
N10	C24	1.366016
N10	H38	1.009953
N11	C25	1.329968
N11	C24	1.322793
N12	C24	1.329076
N12	C26	1.326132
N13	C25	1.323620
N13	C26	1.322768
C14	C15	1.509607
C14	C16	1.403956
C14	C18	1.390335
C15	C17	1.523374
C15	H29	1.092008
C15	H30	1.090173
C16	C19	1.386254
C17	C20	1.508451
C17	H32	1.092630
C17	H31	1.092330
C18	C21	1.387664
C18	H33	1.080979
C19	C22	1.384593
C19	H34	1.080025
C21	C22	1.381540
C21	H35	1.081937
C22	H36	1.081018
C25	C27	1.490120
C27	H39	1.091939
C27	H41	1.087498
C27	H40	1.086522
C28	H43	1.090467
C28	H42	1.089884
C28	H44	1.085854

Total SCF energy

	Value	Units
Total Energy	-1853.85661363	Eh
Nuclear Repulsion	3065.17819944	Eh
Electronic Energy	-4919.03481307	Eh
One Electron Energy	-8641.26560685	Eh
Two Electron Energy	3722.23079379	Eh
Potential Energy	-3701.28647523	Eh
Kinetic Energy	1847.42986160	Eh
Virial Ratio	2.00347875
Dispersion correction	-0.024955573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.68446	3.97705	0.29259
y	9.12331	-9.54424	-0.42092
z	3.71284	-2.37620	1.33664
μ [Debye]			3.63877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85661363	Eh
Final Single Point Energy	-1853.8815692
Nuclear Repulsion	3065.17819944	Eh
Dispersion correction	-0.024955573	Eh

Report data

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