propyrisulfuron_CONF19_gas

Title:	propyrisulfuron_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428013
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_CONF19_gas
Cl	-5.048663	-0.280140	1.150214
S	-1.998471	-1.585086	-0.225785
O	-1.648712	-1.768837	-1.615684
O	-2.919297	-2.453458	0.448722
O	-1.223287	-1.029346	2.636480
O	3.165768	-1.260997	-1.839175
O	5.479185	-0.245493	2.060113
N	-1.833057	1.138836	-0.365379
N	-0.608295	1.126346	-0.867291
N	-3.750263	1.909500	0.460110
N	-0.515643	-1.572517	0.536465
N	0.995643	-1.023287	2.214102
N	2.073781	-1.181009	0.161657
N	3.236027	-0.643221	2.142430
C	-2.564358	0.046548	0.008857
C	-0.081267	2.289990	-1.125955
C	1.294438	2.276379	-1.717151
C	-2.590399	2.248341	-0.071707
C	1.269841	2.206749	-3.245173
C	-0.770676	3.512167	-0.897124
C	-2.023972	3.497556	-0.366290
C	-3.736878	0.578643	0.520439
C	2.670850	2.123728	-3.831259
C	-0.336094	-1.201323	1.844266
C	2.143771	-0.952254	1.463543
C	3.200191	-1.068709	-0.532770
C	4.353766	-0.548318	1.439117
C	4.408043	-0.745585	0.062495
C	1.928441	-1.621188	-2.445110
C	5.443824	-0.039425	3.463908
H	1.839973	3.167902	-1.396833
H	1.837712	1.416140	-1.323210
H	0.745880	3.078821	-3.645922
H	0.685715	1.334855	-3.549804
H	-0.280852	4.444838	-1.140142
H	-2.587095	4.396224	-0.159927
H	3.267039	2.998600	-3.567153
H	3.199255	1.242794	-3.463352
H	2.641164	2.062923	-4.918687
H	1.117538	-0.800087	3.190597
H	5.325519	-0.658376	-0.498715
H	1.562007	-2.580237	-2.076983
H	2.137497	-1.704789	-3.507871
H	1.156381	-0.867114	-2.286183
H	6.465857	0.191757	3.751545
H	5.108675	-0.930443	3.995164
H	4.792531	0.792028	3.734539
H	0.307207	-1.541386	-0.074394

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	1.689646
S2	C15	1.742847
S2	N11	1.667322
S2	O3	1.444962
S2	O4	1.434207
O5	C24	1.201786
O6	C29	1.424034
O6	C26	1.320929
O7	C30	1.419280
O7	C27	1.320571
N8	C18	1.375068
N8	C15	1.366729
N8	N9	1.323674
N9	C16	1.303354
N10	C22	1.332291
N10	C18	1.320200
N11	C24	1.371264
N11	H48	1.025280
N12	C24	1.393556
N12	C25	1.373529
N12	H40	1.009068
N13	C26	1.328021
N13	C25	1.323682
N14	C27	1.324008
N14	C25	1.322653
C15	C22	1.385512
C16	C17	1.497419
C16	C20	1.421747
C17	C19	1.529805
C17	H31	1.093172
C17	H32	1.091030
C18	C21	1.402910
C19	C23	1.520926
C19	H33	1.093455
C19	H34	1.092796
C20	C21	1.361157
C20	H35	1.081139
C21	H36	1.080415
C23	H38	1.091152
C23	H37	1.091144
C23	H39	1.089531
C26	C28	1.384795
C27	C28	1.391743
C28	H41	1.079039
C29	H44	1.090854
C29	H42	1.090672
C29	H43	1.086349
C30	H47	1.090293
C30	H46	1.090170
C30	H45	1.086615

Total SCF energy

	Value	Units
Total Energy	-2238.46930754	Eh
Nuclear Repulsion	3574.40435588	Eh
Electronic Energy	-5812.87366342	Eh
One Electron Energy	-10179.63249857	Eh
Two Electron Energy	4366.75883515	Eh
Potential Energy	-4469.95398780	Eh
Kinetic Energy	2231.48468026	Eh
Virial Ratio	2.00313004
Dispersion correction	-0.030052217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.35112	-40.14374	3.20738
y	15.53625	-13.37119	2.16506
z	-18.69101	18.10406	-0.58694
μ [Debye]			9.94856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46930754	Eh
Final Single Point Energy	-2238.49935976
Nuclear Repulsion	3574.40435588	Eh
Dispersion correction	-0.030052217	Eh

Report data

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