propyrisulfuron_CONF75_gas

Title:	propyrisulfuron_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427955
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_CONF75_gas
Cl	-2.543049	-1.666306	1.225965
S	-0.861927	-0.405789	-1.538095
O	-0.519564	0.458770	-2.631324
O	-1.322469	-1.757846	-1.750292
O	0.755055	1.563567	0.040284
O	2.205865	-4.541374	0.341822
O	5.592109	-2.394390	2.686540
N	-2.372037	1.720928	-0.553488
N	-1.989875	2.617150	-1.445152
N	-3.404177	0.835837	1.216260
N	0.450061	-0.618457	-0.524213
N	2.228481	0.038276	0.816047
N	2.197804	-2.270307	0.553677
N	3.909194	-1.173167	1.750987
C	-1.999684	0.403756	-0.496221
C	-2.463795	3.818135	-1.302308
C	-2.066172	4.839627	-2.329862
C	-3.224714	1.935269	0.501343
C	-0.842566	4.488055	-3.168884
C	-3.355047	4.171213	-0.248675
C	-3.743337	3.231252	0.651940
C	-2.661134	-0.085939	0.616686
C	0.459214	4.496077	-2.379911
C	1.105637	0.410691	0.088820
C	2.794677	-1.194513	1.041174
C	2.772182	-3.442550	0.802034
C	4.473085	-2.348484	1.986478
C	3.944871	-3.551735	1.531071
C	0.996860	-4.432062	-0.398750
C	6.146397	-1.176594	3.158609
H	-2.930535	4.997660	-2.984573
H	-1.906510	5.796360	-1.822266
H	-0.781635	5.216310	-3.981223
H	-0.982360	3.512185	-3.635965
H	-3.715028	5.188792	-0.181831
H	-4.417609	3.438819	1.470168
H	0.618306	5.458119	-1.887932
H	0.478808	3.716730	-1.620446
H	1.308291	4.322864	-3.041109
H	2.712446	0.811263	1.247343
H	4.413904	-4.502313	1.732671
H	0.199105	-3.969083	0.184033
H	0.712001	-5.450728	-0.646344
H	1.133361	-3.867175	-1.321981
H	6.403515	-0.504190	2.339639
H	7.048921	-1.454890	3.696172
H	5.466069	-0.657287	3.834150
H	0.784761	-1.573652	-0.360792

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	1.697859
S2	C15	1.742227
S2	N11	1.671675
S2	O4	1.444017
S2	O3	1.435209
O5	C24	1.205979
O6	C29	1.422002
O6	C26	1.319062
O7	C30	1.418842
O7	C27	1.320761
N8	C18	1.373196
N8	C15	1.369988
N8	N9	1.320729
N9	C16	1.298988
N10	C22	1.327130
N10	C18	1.323656
N11	C24	1.365553
N11	H48	1.025245
N12	C24	1.388643
N12	C25	1.375147
N12	H40	1.008835
N13	C26	1.328813
N13	C25	1.323346
N14	C27	1.324688
N14	C25	1.321529
C15	C22	1.384153
C16	C17	1.502470
C16	C20	1.424478
C17	C19	1.524720
C17	H31	1.095785
C17	H32	1.094753
C18	C21	1.404002
C19	C23	1.522227
C19	H33	1.092686
C19	H34	1.090885
C20	C21	1.358456
C20	H35	1.081444
C21	H36	1.080381
C23	H37	1.092190
C23	H39	1.090008
C23	H38	1.088372
C26	C28	1.385141
C27	C28	1.390762
C28	H41	1.078996
C29	H42	1.091054
C29	H44	1.090910
C29	H43	1.086337
C30	H45	1.090389
C30	H47	1.090358
C30	H46	1.086725

Total SCF energy

	Value	Units
Total Energy	-2238.46830908	Eh
Nuclear Repulsion	3480.10117893	Eh
Electronic Energy	-5718.56948801	Eh
One Electron Energy	-9992.22538814	Eh
Two Electron Energy	4273.65590013	Eh
Potential Energy	-4469.94707813	Eh
Kinetic Energy	2231.47876906	Eh
Virial Ratio	2.00313225
Dispersion correction	-0.026813201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.39995	-16.53864	0.86131
y	21.47896	-20.52202	0.95694
z	-7.89050	8.89360	1.00309
μ [Debye]			4.14849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46830908	Eh
Final Single Point Energy	-2238.49512228
Nuclear Repulsion	3480.10117893	Eh
Dispersion correction	-0.026813201	Eh

Report data

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