prosulfuron_CONF521_water

Title:	prosulfuron_CONF521_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426988
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_CONF521_water
S	1.166665	1.502769	1.598139
F	2.242320	-3.741909	0.538786
F	2.975042	-4.317911	-1.401022
F	1.059297	-3.353576	-1.213822
O	1.323845	0.394305	2.523615
O	0.955906	2.829730	2.144427
O	0.002348	2.806800	-0.771522
O	-6.069488	-0.160113	-1.074863
N	-0.159324	1.069549	0.679834
N	-1.856708	1.531115	-0.844334
N	-2.518619	-0.135715	0.638933
N	-3.965956	0.705660	-1.013778
N	-4.713359	-0.947276	0.495657
C	2.955085	0.439924	-0.258106
C	2.273727	-0.902805	-0.159365
C	2.516593	1.569534	0.452590
C	2.993812	-2.018547	-0.906836
C	4.053403	0.628612	-1.092251
C	3.140618	2.805184	0.337949
C	2.317214	-3.350807	-0.743701
C	4.688391	1.856579	-1.210705
C	4.236519	2.949935	-0.494267
C	-0.624199	1.870111	-0.325900
C	-2.803630	0.660017	-0.377597
C	-3.517295	-0.923009	1.049485
C	-4.875374	-0.117861	-0.533936
C	-3.236549	-1.829188	2.190732
C	-6.367099	0.702115	-2.174578
H	2.179294	-1.177865	0.890389
H	1.256589	-0.804221	-0.546724
H	3.043886	-1.808991	-1.976942
H	4.019565	-2.125268	-0.547465
H	4.437643	-0.197614	-1.672193
H	2.781348	3.659907	0.890804
H	5.540226	1.951695	-1.870311
H	4.722935	3.911202	-0.580729
H	-0.782301	0.330424	1.038379
H	-2.152981	2.117236	-1.614494
H	-2.725585	-1.294542	2.990088
H	-4.148484	-2.274090	2.577778
H	-2.572069	-2.631467	1.864475
H	-5.733668	0.485580	-3.033383
H	-6.262080	1.750113	-1.898410
H	-7.402719	0.499914	-2.430750

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	1.771735
S1	N9	1.670093
S1	O5	1.452551
S1	O6	1.450405
F2	C20	1.342886
F3	C20	1.341678
F4	C20	1.342899
O7	C23	1.211828
O8	C28	1.428770
O8	C26	1.311600
N9	C23	1.366934
N9	H37	1.031000
N10	C23	1.379409
N10	C24	1.368692
N10	H38	1.012157
N11	C25	1.336315
N11	C24	1.322026
N12	C24	1.325825
N12	C26	1.317375
N13	C26	1.332006
N13	C25	1.318288
C14	C15	1.508947
C14	C16	1.404771
C14	C18	1.392014
C15	C17	1.523849
C15	H30	1.092857
C15	H29	1.089293
C16	C19	1.389021
C17	C20	1.503102
C17	H32	1.092111
C17	H31	1.091580
C18	C21	1.387496
C18	H33	1.080103
C19	C22	1.383667
C19	H34	1.079479
C21	C22	1.383076
C21	H35	1.081550
C22	H36	1.080792
C25	C27	1.484056
C27	H41	1.091618
C27	H39	1.088991
C27	H40	1.085987
C28	H42	1.088884
C28	H43	1.088851
C28	H44	1.085826

Solvation input


CPCM Dielectric	-0.05011334Eh
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	-1853.88398925	Eh
Nuclear Repulsion	2968.44579924	Eh
Electronic Energy	-4822.32978849	Eh
One Electron Energy	-8448.74545130	Eh
Two Electron Energy	3626.41566281	Eh
Potential Energy	-3701.26091687	Eh
Kinetic Energy	1847.37692762	Eh
Virial Ratio	2.00352232
Dispersion correction	-0.022257341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.54857	9.34743	-0.20114
y	12.55368	-12.71590	-0.16222
z	-3.61588	0.93845	-2.67743
μ [Debye]			6.83711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88398925	Eh
Final Single Point Energy	-1853.90624659
CPCM Dielectric	-0.05011334	Eh
Nuclear Repulsion	2968.44579924	Eh
Dispersion correction	-0.022257341	Eh

Report data

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