propyrisulfuron_CONF40_gas

Title:	propyrisulfuron_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427993
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF40_gas
Cl	-4.877672	-0.267477	-1.788589
S	-2.063190	-1.643238	-0.050501
O	-2.847025	-2.457096	-0.934124
O	-1.952130	-1.931575	1.361215
O	-0.800355	-0.843004	-2.679237
O	2.715288	-1.595028	2.453136
O	5.687277	-0.203175	-0.835595
N	-1.960313	1.070486	0.300081
N	-0.828419	1.037037	0.986853
N	-3.748652	1.877521	-0.751990
N	-0.473041	-1.577961	-0.543833
N	1.310571	-0.917597	-1.876024
N	2.005801	-1.303374	0.306500
N	3.499702	-0.568451	-1.364165
C	-2.602651	0.000435	-0.258614
C	-0.376025	2.186177	1.405865
C	0.940816	2.160754	2.121775
C	-2.691335	2.189239	-0.026180
C	2.132917	2.331931	1.173212
C	-1.057483	3.411433	1.166272
C	-2.212922	3.419377	0.447384
C	-3.696129	0.555311	-0.903916
C	2.203436	3.687806	0.487654
C	-0.067164	-1.100705	-1.762435
C	2.306390	-0.939424	-0.930093
C	2.984673	-1.270182	1.203145
C	4.470644	-0.557829	-0.463280
C	4.277044	-0.896793	0.872208
C	1.386933	-1.983707	2.787709
C	5.907728	0.137936	-2.195217
H	0.959817	2.947550	2.880332
H	1.036101	1.210244	2.647793
H	2.099081	1.541432	0.421115
H	3.046620	2.165153	1.747581
H	-0.641769	4.328726	1.558851
H	-2.765852	4.321855	0.230410
H	2.228733	4.502286	1.214215
H	3.104692	3.765706	-0.119805
H	1.354185	3.858622	-0.174921
H	1.603550	-0.603105	-2.788894
H	5.077208	-0.875812	1.595817
H	0.660233	-1.199848	2.568944
H	1.399271	-2.175430	3.856929
H	1.087338	-2.893282	2.265845
H	5.312883	1.000098	-2.498222
H	5.679793	-0.693026	-2.863148
H	6.963985	0.382516	-2.267994
H	0.235242	-1.626767	0.196686

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.689873
S2	C15	1.742409
S2	N11	1.666197
S2	O4	1.445135
S2	O3	1.434417
O5	C24	1.201876
O6	C29	1.423916
O6	C26	1.319307
O7	C30	1.418988
O7	C27	1.320831
N8	C18	1.375663
N8	C15	1.367387
N8	N9	1.324371
N9	C16	1.304130
N10	C22	1.331946
N10	C18	1.319806
N11	C24	1.370219
N11	H48	1.025873
N12	C24	1.394484
N12	C25	1.373651
N12	H40	1.008996
N13	C26	1.327880
N13	C25	1.323622
N14	C27	1.324551
N14	C25	1.322888
C15	C22	1.385639
C16	C17	1.499081
C16	C20	1.422337
C17	C19	1.533029
C17	H31	1.093077
C17	H32	1.090524
C18	C21	1.402277
C19	C23	1.520973
C19	H34	1.092048
C19	H33	1.091643
C20	C21	1.360846
C20	H35	1.080908
C21	H36	1.080405
C23	H37	1.091746
C23	H39	1.090601
C23	H38	1.089650
C26	C28	1.385338
C27	C28	1.391368
C28	H41	1.079033
C29	H42	1.091048
C29	H44	1.090608
C29	H43	1.086343
C30	H45	1.090402
C30	H46	1.090222
C30	H47	1.086644

Total SCF energy

	Value	Units
Total Energy	-2238.46796488	Eh
Nuclear Repulsion	3608.10541006	Eh
Electronic Energy	-5846.57337494	Eh
One Electron Energy	-10246.96172016	Eh
Two Electron Energy	4400.38834522	Eh
Potential Energy	-4469.95294832	Eh
Kinetic Energy	2231.48498344	Eh
Virial Ratio	2.00312930
Dispersion correction	-0.031433665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.40866	-39.26912	3.13954
y	19.01495	-16.88643	2.12852
z	13.71877	-12.60009	1.11868
μ [Debye]			10.05175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46796488	Eh
Final Single Point Energy	-2238.49939855
Nuclear Repulsion	3608.10541006	Eh
Dispersion correction	-0.031433665	Eh

Report data

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