propyrisulfuron_CONF76_gas

Title:	propyrisulfuron_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427954
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_CONF76_gas
Cl	-2.453748	-1.690384	1.175021
S	-0.799856	-0.386027	-1.583400
O	-0.458801	0.496958	-2.661960
O	-1.256508	-1.735974	-1.816515
O	0.812293	1.566728	0.015419
O	2.205788	-4.548757	0.343608
O	5.583982	-2.427906	2.724087
N	-2.326631	1.716335	-0.570034
N	-1.957217	2.625605	-1.454076
N	-3.340171	0.803264	1.196035
N	0.510445	-0.609599	-0.570877
N	2.270957	0.031941	0.800360
N	2.220921	-2.276861	0.543781
N	3.926495	-1.193382	1.761428
C	-1.941859	0.402329	-0.529082
C	-2.439613	3.821000	-1.294544
C	-2.054291	4.857042	-2.312168
C	-3.175020	1.911818	0.491682
C	-0.827181	4.526955	-3.155074
C	-3.328062	4.154899	-0.232098
C	-3.704045	3.201503	0.659554
C	-2.591489	-0.104697	0.582850
C	0.474588	4.533880	-2.365969
C	1.159616	0.412795	0.060747
C	2.821942	-1.205840	1.036319
C	2.778456	-3.454112	0.805779
C	4.475340	-2.373593	2.008351
C	3.940361	-3.572902	1.550642
C	1.005916	-4.429765	-0.410262
C	6.144092	-1.213370	3.198027
H	-2.920388	5.011173	-2.965503
H	-1.905502	5.810598	-1.795533
H	-0.771677	5.267310	-3.956773
H	-0.959377	3.556924	-3.636139
H	-3.695768	5.168733	-0.151949
H	-4.376020	3.393480	1.483495
H	0.629096	5.491552	-1.864175
H	0.498895	3.746634	-1.614797
H	1.324242	4.371648	-3.029205
H	2.753610	0.801320	1.239487
H	4.395841	-4.527814	1.762529
H	0.711271	-5.446517	-0.654035
H	1.158627	-3.872904	-1.335816
H	0.208061	-3.952971	0.161108
H	7.038279	-1.497759	3.746127
H	5.461217	-0.685792	3.864455
H	6.415694	-0.546190	2.379549
H	0.833195	-1.567913	-0.403969

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	1.698247
S2	C15	1.742774
S2	N11	1.670951
S2	O4	1.444033
S2	O3	1.435017
O5	C24	1.205923
O6	C29	1.422031
O6	C26	1.319014
O7	C30	1.418957
O7	C27	1.320725
N8	C18	1.373033
N8	C15	1.369795
N8	N9	1.320897
N9	C16	1.298894
N10	C22	1.326994
N10	C18	1.323737
N11	C24	1.365892
N11	H48	1.024886
N12	C24	1.388220
N12	C25	1.375268
N12	H40	1.008826
N13	C26	1.328687
N13	C25	1.323218
N14	C27	1.324802
N14	C25	1.321354
C15	C22	1.384011
C16	C17	1.502470
C16	C20	1.424648
C17	C19	1.524876
C17	H31	1.095777
C17	H32	1.094678
C18	C21	1.404043
C19	C23	1.522280
C19	H33	1.092670
C19	H34	1.090807
C20	C21	1.358444
C20	H35	1.081430
C21	H36	1.080409
C23	H37	1.092156
C23	H39	1.090006
C23	H38	1.088396
C26	C28	1.385264
C27	C28	1.390698
C28	H41	1.078988
C29	H44	1.091040
C29	H43	1.090901
C29	H42	1.086290
C30	H47	1.090322
C30	H46	1.090313
C30	H45	1.086674

Total SCF energy

	Value	Units
Total Energy	-2238.46830344	Eh
Nuclear Repulsion	3482.22896160	Eh
Electronic Energy	-5720.69726504	Eh
One Electron Energy	-9996.46811783	Eh
Two Electron Energy	4275.77085280	Eh
Potential Energy	-4469.94989596	Eh
Kinetic Energy	2231.48159252	Eh
Virial Ratio	2.00313097
Dispersion correction	-0.026881085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.93569	-16.11157	0.82412
y	21.60799	-20.66618	0.94181
z	-7.44208	8.48414	1.04206
μ [Debye]			4.13936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46830344	Eh
Final Single Point Energy	-2238.49518452
Nuclear Repulsion	3482.2289616	Eh
Dispersion correction	-0.026881085	Eh

Report data

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