prosulfuron_CONF519_water

Title:	prosulfuron_CONF519_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426990
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_CONF519_water
S	1.016202	2.333641	-1.118859
F	1.969039	-4.356730	-0.780752
F	1.518658	-3.047522	-2.428233
F	0.285995	-3.020418	-0.667248
O	0.946974	3.779058	-1.056536
O	0.931888	1.688170	-2.415998
O	0.118589	2.828086	1.655038
O	-5.348742	-1.178195	2.025101
N	-0.265672	1.685397	-0.270162
N	-1.653637	1.433806	1.576027
N	-2.291671	0.015234	-0.154228
N	-3.506543	0.146545	1.854729
N	-4.190849	-1.323915	0.138830
C	2.815877	0.431042	-0.179758
C	1.991497	-0.659907	-0.817644
C	2.456069	1.788487	-0.241735
C	2.451420	-2.072809	-0.480338
C	3.987904	0.136961	0.509539
C	3.218822	2.785147	0.352410
C	1.559242	-3.118182	-1.088998
C	4.763184	1.125464	1.099900
C	4.382346	2.452858	1.024970
C	-0.546117	2.039539	1.018780
C	-2.507150	0.497975	1.057994
C	-3.163687	-0.907209	-0.572009
C	-4.314308	-0.757943	1.339103
C	-2.930808	-1.489044	-1.917594
C	-5.592752	-0.633024	3.323147
H	0.952982	-0.548238	-0.501668
H	2.005477	-0.523107	-1.899258
H	3.462904	-2.254151	-0.848247
H	2.461775	-2.233414	0.599366
H	4.319485	-0.887769	0.594915
H	2.916010	3.820163	0.296237
H	5.668886	0.847583	1.621718
H	4.977791	3.228228	1.485821
H	-0.874647	0.985989	-0.722287
H	-1.860678	1.736332	2.519557
H	-1.981673	-2.026799	-1.928984
H	-3.724469	-2.175059	-2.197827
H	-2.857747	-0.699185	-2.664996
H	-5.754906	0.442420	3.278335
H	-4.773958	-0.851364	4.006402
H	-6.496869	-1.119020	3.677145

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	1.771936
S1	N9	1.668445
S1	O6	1.451314
S1	O5	1.448415
F2	C20	1.340504
F3	C20	1.341712
F4	C20	1.344838
O7	C23	1.211802
O8	C28	1.428872
O8	C26	1.310442
N9	C23	1.365810
N9	H37	1.031717
N10	C23	1.379869
N10	C24	1.368438
N10	H38	1.012243
N11	C25	1.336358
N11	C24	1.322480
N12	C24	1.325547
N12	C26	1.317745
N13	C26	1.332750
N13	C25	1.316813
C14	C15	1.508864
C14	C16	1.405688
C14	C18	1.391137
C15	C17	1.523679
C15	H29	1.091249
C15	H30	1.090320
C16	C19	1.388572
C17	C20	1.503081
C17	H32	1.091633
C17	H31	1.091486
C18	C21	1.388065
C18	H33	1.080420
C19	C22	1.384392
C19	H34	1.079865
C21	C22	1.382978
C21	H35	1.081577
C22	H36	1.080804
C25	C27	1.484373
C27	H39	1.090948
C27	H41	1.089874
C27	H40	1.085838
C28	H43	1.088546
C28	H42	1.088523
C28	H44	1.085787

Solvation input


CPCM Dielectric	-0.05042864Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88496007	Eh
Nuclear Repulsion	3018.53140502	Eh
Electronic Energy	-4872.41636510	Eh
One Electron Energy	-8548.66848091	Eh
Two Electron Energy	3676.25211581	Eh
Potential Energy	-3701.26863100	Eh
Kinetic Energy	1847.38367093	Eh
Virial Ratio	2.00351919
Dispersion correction	-0.023457349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.67156	4.91841	0.24685
y	6.55733	-8.19739	-1.64006
z	10.55441	-8.07802	2.47639
μ [Debye]			7.57576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88496007	Eh
Final Single Point Energy	-1853.90841742
CPCM Dielectric	-0.05042864	Eh
Nuclear Repulsion	3018.53140502	Eh
Dispersion correction	-0.023457349	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License