propyrisulfuron_CONF28_gas

Title:	propyrisulfuron_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428002
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_CONF28_gas
Cl	-5.012633	-0.298365	1.410291
S	-2.072853	-1.592544	-0.178856
O	-1.835841	-1.897406	-1.571100
O	-2.890449	-2.426850	0.654203
O	-1.071929	-0.692492	2.523062
O	2.976127	-1.697800	-2.164795
O	5.616012	-0.395679	1.429959
N	-2.065955	1.113232	-0.587568
N	-0.906697	1.109237	-1.231433
N	-3.919607	1.870147	0.384629
N	-0.533065	-1.452464	0.441244
N	1.109361	-0.794492	1.943874
N	2.031018	-1.279001	-0.132791
N	3.361152	-0.602583	1.694350
C	-2.692344	0.028556	-0.038951
C	-0.485229	2.266621	-1.656210
C	0.832233	2.296557	-2.370004
C	-2.847164	2.208595	-0.305416
C	1.895476	3.110486	-1.627448
C	-1.215891	3.472015	-1.455462
C	-2.394417	3.449796	-0.778090
C	-3.827684	0.552213	0.557368
C	2.275756	2.518017	-0.279546
C	-0.249687	-0.967414	1.690250
C	2.206017	-0.904246	1.124860
C	3.112069	-1.342457	-0.901305
C	4.431707	-0.678699	0.918758
C	4.377220	-1.040876	-0.423908
C	1.680196	-2.038196	-2.645025
C	5.693860	-0.036713	2.800686
H	1.178784	1.271427	-2.510059
H	0.682108	2.720170	-3.367239
H	1.551588	4.140460	-1.497645
H	2.781692	3.172627	-2.262545
H	-0.819998	4.399294	-1.846107
H	-2.985915	4.334826	-0.593326
H	2.706857	1.524402	-0.400486
H	3.017636	3.136719	0.224285
H	1.416784	2.428175	0.386847
H	1.311539	-0.475955	2.879628
H	5.258566	-1.096558	-1.043922
H	1.814915	-2.294337	-3.692046
H	0.978112	-1.206742	-2.565708
H	1.264593	-2.898051	-2.118419
H	6.747546	0.142214	2.996870
H	5.333883	-0.835867	3.449004
H	5.124593	0.867978	3.015456
H	0.242725	-1.521768	-0.225483

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	1.689694
S2	C15	1.741065
S2	N11	1.665861
S2	O3	1.444804
S2	O4	1.434753
O5	C24	1.202181
O6	C29	1.423351
O6	C26	1.319529
O7	C30	1.419088
O7	C27	1.320608
N8	C18	1.374670
N8	C15	1.367430
N8	N9	1.326068
N9	C16	1.302923
N10	C22	1.332381
N10	C18	1.319410
N11	C24	1.369523
N11	H48	1.025270
N12	C24	1.393283
N12	C25	1.373129
N12	H40	1.008949
N13	C26	1.327897
N13	C25	1.323915
N14	C27	1.324169
N14	C25	1.322746
C15	C22	1.385211
C16	C17	1.498701
C16	C20	1.423777
C17	C19	1.531129
C17	H32	1.093830
C17	H31	1.091148
C18	C21	1.403204
C19	C23	1.520681
C19	H33	1.093597
C19	H34	1.092057
C20	C21	1.359504
C20	H35	1.081287
C21	H36	1.080410
C23	H39	1.090864
C23	H37	1.089837
C23	H38	1.089506
C26	C28	1.385448
C27	C28	1.391723
C28	H41	1.079022
C29	H43	1.091114
C29	H44	1.090592
C29	H42	1.086283
C30	H47	1.090255
C30	H46	1.090205
C30	H45	1.086627

Total SCF energy

	Value	Units
Total Energy	-2238.46927213	Eh
Nuclear Repulsion	3594.27586979	Eh
Electronic Energy	-5832.74514192	Eh
One Electron Energy	-10219.47568367	Eh
Two Electron Energy	4386.73054175	Eh
Potential Energy	-4469.95456528	Eh
Kinetic Energy	2231.48529315	Eh
Virial Ratio	2.00312974
Dispersion correction	-0.030924010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.82027	-39.69641	3.12386
y	17.15447	-15.01626	2.13820
z	-11.13063	10.19216	-0.93847
μ [Debye]			9.91337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46927213	Eh
Final Single Point Energy	-2238.50019614
Nuclear Repulsion	3594.27586979	Eh
Dispersion correction	-0.030924010	Eh

Report data

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