prosulfuron_CONF493_water

Title:	prosulfuron_CONF493_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427000
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_CONF493_water
S	1.116952	1.556492	1.653947
F	0.332086	-3.026801	-1.339561
F	1.524339	-3.704453	0.315314
F	2.068272	-4.247470	-1.694889
O	1.145788	0.375569	2.498362
O	1.065310	2.857338	2.288431
O	-0.035744	3.251231	-0.478117
O	-3.137230	-1.992717	1.104821
N	-0.252194	1.338418	0.724341
N	-1.923392	2.040510	-0.733625
N	-3.995366	1.172143	-1.107975
N	-2.465898	0.003117	0.241761
N	-4.608917	-0.882454	-0.138881
C	2.752648	0.393322	-0.272197
C	1.929550	-0.869146	-0.202831
C	2.450685	1.535668	0.488720
C	2.454677	-2.012855	-1.060727
C	3.848257	0.494259	-1.123257
C	3.192790	2.705534	0.397717
C	1.598834	-3.242874	-0.943623
C	4.602596	1.655678	-1.217284
C	4.278200	2.766072	-0.459197
C	-0.683268	2.273660	-0.174415
C	-2.820824	1.030779	-0.518221
C	-4.861779	0.188780	-0.879180
C	-3.396323	-0.925273	0.387786
C	-6.196985	0.289296	-1.519892
C	-1.840238	-2.148340	1.679831
H	1.872321	-1.197391	0.834360
H	0.910504	-0.628901	-0.516612
H	2.484188	-1.734717	-2.115562
H	3.469152	-2.286490	-0.764562
H	4.133314	-0.347588	-1.737447
H	2.934009	3.571460	0.988724
H	5.446533	1.685666	-1.892965
H	4.857391	3.675681	-0.531258
H	-0.860296	0.532313	0.916883
H	-2.239106	2.769479	-1.361052
H	-6.144941	-0.138441	-2.523743
H	-6.946185	-0.266293	-0.961896
H	-6.508404	1.326064	-1.622258
H	-1.071111	-2.201732	0.910034
H	-1.866980	-3.091806	2.216055
H	-1.611046	-1.347431	2.382198

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	1.771167
S1	N9	1.669217
S1	O5	1.452049
S1	O6	1.448253
F2	C20	1.344658
F3	C20	1.342955
F4	C20	1.339398
O7	C23	1.211267
O8	C28	1.427250
O8	C26	1.311756
N9	C23	1.366845
N9	H37	1.027942
N10	C23	1.380211
N10	C24	1.367969
N10	H38	1.012292
N11	C25	1.330422
N11	C24	1.321871
N12	C24	1.326512
N12	C26	1.322468
N13	C25	1.326471
N13	C26	1.322723
C14	C15	1.508684
C14	C16	1.405393
C14	C18	1.390989
C15	C17	1.523094
C15	H30	1.092992
C15	H29	1.089397
C16	C19	1.388376
C17	C20	1.503039
C17	H32	1.091673
C17	H31	1.091288
C18	C21	1.388079
C18	H33	1.080367
C19	C22	1.384226
C19	H34	1.079854
C21	C22	1.383078
C21	H35	1.081515
C22	H36	1.080761
C25	C27	1.484382
C27	H39	1.092421
C27	H41	1.087358
C27	H40	1.086894
C28	H44	1.089635
C28	H42	1.089493
C28	H43	1.085532

Solvation input


CPCM Dielectric	-0.04849836Eh
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	-1853.88369247	Eh
Nuclear Repulsion	3048.92695954	Eh
Electronic Energy	-4902.81065201	Eh
One Electron Energy	-8608.93446052	Eh
Two Electron Energy	3706.12380851	Eh
Potential Energy	-3701.27154273	Eh
Kinetic Energy	1847.38785026	Eh
Virial Ratio	2.00351623
Dispersion correction	-0.024687561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.71128	5.25402	0.54274
y	10.08607	-10.73836	-0.65228
z	-2.96034	0.68366	-2.27668
μ [Debye]			6.17574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88369247	Eh
Final Single Point Energy	-1853.90838003
CPCM Dielectric	-0.04849836	Eh
Nuclear Repulsion	3048.92695954	Eh
Dispersion correction	-0.024687561	Eh

Report data

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