propyrisulfuron_CONF57_gas

Title:	propyrisulfuron_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427975
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_CONF57_gas
Cl	-2.100911	-1.601487	1.427011
S	-0.969907	-0.414468	-1.627377
O	-0.777072	0.439440	-2.763526
O	-1.437693	-1.773798	-1.762265
O	0.790232	1.607958	-0.309116
O	1.942648	-4.500025	0.564512
O	5.217320	-2.303431	3.017773
N	-2.411469	1.694360	-0.497554
N	-2.238129	2.557322	-1.482267
N	-3.068535	0.861629	1.465641
N	0.458168	-0.594646	-0.775494
N	2.213731	0.096435	0.578743
N	2.065859	-2.222240	0.538171
N	3.719890	-1.098802	1.790515
C	-1.975147	0.397172	-0.453774
C	-2.725795	3.747812	-1.304494
C	-2.558652	4.733117	-2.425579
C	-3.069761	1.930024	0.684433
C	-1.541806	4.348394	-3.494774
C	-3.425509	4.121763	-0.120995
C	-3.606701	3.213733	0.872794
C	-2.404875	-0.060186	0.779504
C	-0.100639	4.366098	-3.004886
C	1.116012	0.452745	-0.193613
C	2.678865	-1.135040	0.977163
C	2.533288	-3.390771	0.964681
C	4.179475	-2.271202	2.201494
C	3.619391	-3.485302	1.819134
C	0.817243	-4.405221	-0.299520
C	5.792937	-1.074346	3.430987
H	-3.542950	4.877023	-2.884970
H	-2.294501	5.703930	-1.993587
H	-1.655060	5.053939	-4.321387
H	-1.781068	3.361870	-3.894139
H	-3.808613	5.129097	-0.031354
H	-4.130264	3.437992	1.790862
H	0.584892	4.166623	-3.828348
H	0.163775	5.340180	-2.587689
H	0.080705	3.608002	-2.245064
H	2.702805	0.881903	0.980792
H	4.000680	-4.432909	2.166795
H	0.490843	-5.427400	-0.468561
H	1.076867	-3.951980	-1.257218
H	0.000773	-3.838620	0.150040
H	5.077252	-0.453259	3.970350
H	6.180600	-0.504449	2.586188
H	6.611442	-1.342723	4.093511
H	0.751127	-1.544884	-0.524666

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	1.699196
S2	C15	1.745454
S2	N11	1.672593
S2	O4	1.443882
S2	O3	1.434287
O5	C24	1.205815
O6	C29	1.421997
O6	C26	1.318877
O7	C30	1.418707
O7	C27	1.320785
N8	C18	1.373310
N8	C15	1.369303
N8	N9	1.320761
N9	C16	1.298725
N10	C22	1.327016
N10	C18	1.323539
N11	C24	1.366884
N11	H48	1.025520
N12	C24	1.388696
N12	C25	1.375361
N12	H40	1.008859
N13	C26	1.328859
N13	C25	1.323062
N14	C27	1.324630
N14	C25	1.321585
C15	C22	1.383769
C16	C17	1.501864
C16	C20	1.424819
C17	C19	1.524849
C17	H31	1.095715
C17	H32	1.094930
C18	C21	1.404170
C19	C23	1.522257
C19	H33	1.092662
C19	H34	1.090857
C20	C21	1.358295
C20	H35	1.081446
C21	H36	1.080398
C23	H38	1.092156
C23	H37	1.089877
C23	H39	1.088542
C26	C28	1.385152
C27	C28	1.390659
C28	H41	1.078985
C29	H43	1.090879
C29	H44	1.090763
C29	H42	1.086260
C30	H45	1.090352
C30	H46	1.090298
C30	H47	1.086699

Total SCF energy

	Value	Units
Total Energy	-2238.46796637	Eh
Nuclear Repulsion	3500.78184064	Eh
Electronic Energy	-5739.24980701	Eh
One Electron Energy	-10033.50804577	Eh
Two Electron Energy	4294.25823876	Eh
Potential Energy	-4469.94894709	Eh
Kinetic Energy	2231.48098072	Eh
Virial Ratio	2.00313110
Dispersion correction	-0.027412320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.82841	-12.12341	0.70500
y	20.83405	-19.85402	0.98004
z	-9.59016	10.69159	1.10143
μ [Debye]			4.15384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46796637	Eh
Final Single Point Energy	-2238.49537869
Nuclear Repulsion	3500.78184064	Eh
Dispersion correction	-0.027412320	Eh

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