prosulfuron_CONF462_gas

Title:	prosulfuron_CONF462_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427142
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_CONF462_gas
S	1.326898	1.405424	1.834423
F	1.486502	-2.498915	-1.920808
F	0.650442	-0.537241	-1.623488
F	-0.596604	-2.274999	-1.402137
O	1.232483	0.286963	2.753797
O	1.489088	2.746601	2.333132
O	0.258070	2.921153	-0.571998
O	-3.278399	-1.751893	1.822448
N	-0.112753	1.288420	0.975434
N	-1.619051	1.683462	-0.749955
N	-3.466742	0.533365	-1.400991
N	-2.379221	-0.055811	0.600164
N	-4.292697	-1.237355	-0.089136
C	2.928582	-0.170089	0.150360
C	2.403244	-1.487846	0.670221
C	2.568047	1.110066	0.594980
C	0.971277	-1.878542	0.300911
C	3.905885	-0.231601	-0.839321
C	3.168374	2.254440	0.082169
C	0.634067	-1.795664	-1.164049
C	4.503807	0.902230	-1.362894
C	4.138391	2.152192	-0.898264
C	-0.421855	2.036211	-0.126331
C	-2.509531	0.680126	-0.501506
C	-4.329424	-0.446972	-1.149893
C	-3.304204	-0.991362	0.754301
C	-5.428642	-0.650874	-2.135028
C	-2.297078	-1.514778	2.820787
H	3.074917	-2.267110	0.308793
H	2.471541	-1.514315	1.756117
H	0.807271	-2.909531	0.622571
H	0.249469	-1.273907	0.842704
H	4.210572	-1.204147	-1.204158
H	2.874154	3.227337	0.445509
H	5.259224	0.803133	-2.130980
H	4.598642	3.046865	-1.293678
H	-0.800191	0.603499	1.299039
H	-1.806351	2.206047	-1.593693
H	-6.119860	0.192435	-2.094653
H	-5.028996	-0.684983	-3.147423
H	-5.976656	-1.563668	-1.921419
H	-2.354007	-0.499567	3.214701
H	-1.286243	-1.694347	2.453614
H	-2.513208	-2.220530	3.617379

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	1.778737
S1	N9	1.680520
S1	O5	1.450902
S1	O6	1.440060
F2	C20	1.339362
F3	C20	1.339769
F4	C20	1.342013
O7	C23	1.201682
O8	C28	1.419822
O8	C26	1.311492
N9	C23	1.366975
N9	H37	1.022941
N10	C23	1.395212
N10	C24	1.364318
N10	H38	1.009985
N11	C25	1.329786
N11	C24	1.321690
N12	C24	1.331263
N12	C26	1.324616
N13	C25	1.323352
N13	C26	1.322504
C14	C15	1.510867
C14	C16	1.402309
C14	C18	1.392255
C15	C17	1.529563
C15	H29	1.090425
C15	H30	1.088364
C16	C19	1.390309
C17	C20	1.505552
C17	H31	1.092383
C17	H32	1.086338
C18	C21	1.384634
C18	H33	1.082491
C19	C22	1.382981
C19	H34	1.079403
C21	C22	1.382684
C21	H35	1.081865
C22	H36	1.081029
C25	C27	1.490083
C27	H39	1.091138
C27	H40	1.088955
C27	H41	1.085883
C28	H42	1.090441
C28	H43	1.090343
C28	H44	1.085982

Total SCF energy

	Value	Units
Total Energy	-1853.85284955	Eh
Nuclear Repulsion	3204.81829799	Eh
Electronic Energy	-5058.67114754	Eh
One Electron Energy	-8920.91523495	Eh
Two Electron Energy	3862.24408742	Eh
Potential Energy	-3701.29401224	Eh
Kinetic Energy	1847.44116270	Eh
Virial Ratio	2.00347058
Dispersion correction	-0.028702860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19255	3.15111	-0.04143
y	-1.50309	0.45948	-1.04360
z	5.00584	-5.53762	-0.53178
μ [Debye]			2.97903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85284955	Eh
Final Single Point Energy	-1853.88155241
Nuclear Repulsion	3204.81829799	Eh
Dispersion correction	-0.028702860	Eh

Report data

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