prosulfuron_CONF428_gas

Title:	prosulfuron_CONF428_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427165
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_CONF428_gas
S	0.336682	-0.822048	0.736416
F	5.371191	-3.386059	-0.339985
F	5.050558	-1.342116	0.250577
F	5.478362	-1.811345	-1.806650
O	0.480213	-2.109821	0.102588
O	0.105113	-0.732598	2.163694
O	-0.449573	-0.047083	-2.091383
O	-4.577141	0.931537	2.575887
N	-1.011260	-0.032871	0.115607
N	-2.490702	0.720062	-1.512246
N	-4.621914	1.501465	-1.340239
N	-3.475450	0.808573	0.592463
N	-5.679935	1.606527	0.761517
C	2.582417	0.033102	-0.735237
C	2.638551	-1.193116	-1.610158
C	1.670280	0.270446	0.298357
C	3.336037	-2.407073	-0.989556
C	3.535371	1.027852	-0.959237
C	1.727921	1.426995	1.074322
C	4.807504	-2.231813	-0.720418
C	3.592919	2.184231	-0.205828
C	2.687261	2.386436	0.824184
C	-1.240642	0.177010	-1.212141
C	-3.560499	1.017434	-0.716843
C	-5.655056	1.782253	-0.550677
C	-4.566158	1.115866	1.279015
C	-6.868490	2.359231	-1.194815
C	-3.425223	0.380676	3.202769
H	1.640144	-1.498415	-1.907425
H	3.149618	-0.919649	-2.534342
H	2.848610	-2.698423	-0.059875
H	3.223578	-3.250900	-1.673612
H	4.255881	0.879625	-1.753324
H	1.022829	1.576094	1.880144
H	4.351203	2.925801	-0.419131
H	2.727624	3.281673	1.429115
H	-1.765487	0.178240	0.775774
H	-2.635814	0.897065	-2.495910
H	-6.728003	3.432779	-1.336134
H	-7.029421	1.922113	-2.177756
H	-7.744291	2.214340	-0.568574
H	-3.671493	0.311979	4.258175
H	-2.549672	1.019263	3.079569
H	-3.192367	-0.614534	2.822534

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	1.778742
S1	N9	1.680819
S1	O6	1.448706
S1	O5	1.442463
F2	C20	1.339685
F3	C20	1.339204
F4	C20	1.344152
O7	C23	1.203775
O8	C28	1.422443
O8	C26	1.309952
N9	C23	1.363665
N9	H37	1.024327
N10	C23	1.395571
N10	C24	1.365856
N10	H38	1.009942
N11	C25	1.330275
N11	C24	1.322691
N12	C24	1.328585
N12	C26	1.324925
N13	C25	1.324142
N13	C26	1.322517
C14	C15	1.507398
C14	C16	1.398800
C14	C18	1.395645
C15	C17	1.531445
C15	H30	1.090912
C15	H29	1.085538
C16	C19	1.393933
C17	C20	1.506110
C17	H32	1.092073
C17	H31	1.089393
C18	C21	1.381358
C18	H33	1.082442
C19	C22	1.379648
C19	H34	1.081080
C21	C22	1.386372
C21	H35	1.081859
C22	H36	1.081212
C25	C27	1.490047
C27	H39	1.091885
C27	H40	1.087724
C27	H41	1.086369
C28	H43	1.090670
C28	H44	1.090524
C28	H42	1.085933

Total SCF energy

	Value	Units
Total Energy	-1853.85664612	Eh
Nuclear Repulsion	2979.76169463	Eh
Electronic Energy	-4833.61834076	Eh
One Electron Energy	-8471.15241637	Eh
Two Electron Energy	3637.53407562	Eh
Potential Energy	-3701.29570610	Eh
Kinetic Energy	1847.43905997	Eh
Virial Ratio	2.00347377
Dispersion correction	-0.024246054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.33211	25.13094	-1.20117
y	15.36355	-13.77154	1.59201
z	1.57166	-1.79156	-0.21991
μ [Debye]			5.09988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85664612	Eh
Final Single Point Energy	-1853.88089218
Nuclear Repulsion	2979.76169463	Eh
Dispersion correction	-0.024246054	Eh

Report data

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