propyrisulfuron_CONF54_gas

Title:	propyrisulfuron_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427978
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_CONF54_gas
Cl	-1.474359	-1.242016	-2.521646
S	-1.534588	-0.790485	0.915143
O	-1.967423	-2.117239	0.544320
O	-1.827532	-0.227708	2.201374
O	0.534813	1.372424	0.848786
O	2.233864	-4.532054	-0.437393
O	6.204154	-2.121484	-0.457642
N	-2.456840	1.612022	-0.163456
N	-2.649184	2.243087	0.982213
N	-2.356985	1.247785	-2.363913
N	0.117060	-0.855974	0.664714
N	2.271657	-0.016330	0.455274
N	2.226578	-2.298929	0.025154
N	4.237122	-1.064826	0.003618
C	-2.039029	0.318420	-0.331876
C	-3.033556	3.483264	0.899211
C	-3.203782	4.223300	2.189323
C	-2.638574	2.133675	-1.421360
C	-2.020950	5.152859	2.484925
C	-3.256986	4.140977	-0.343562
C	-3.068959	3.466642	-1.508020
C	-1.989409	0.156222	-1.705487
C	-0.718092	4.408811	2.736650
C	0.925684	0.244754	0.676893
C	2.929421	-1.184913	0.151375
C	2.897613	-3.402278	-0.287532
C	4.893838	-2.174437	-0.300023
C	4.271331	-3.406958	-0.465372
C	0.821510	-4.525252	-0.271614
C	6.856001	-0.871996	-0.294135
H	-4.126641	4.807753	2.147474
H	-3.313791	3.498299	2.996907
H	-2.275746	5.754908	3.360255
H	-1.894870	5.861487	1.660533
H	-3.583570	5.171927	-0.342882
H	-3.229986	3.907673	-2.481033
H	0.083910	5.107661	2.975027
H	-0.816830	3.717739	3.574374
H	-0.398903	3.820314	1.877679
H	2.859081	0.802850	0.494397
H	4.818470	-4.302031	-0.717448
H	0.329348	-3.848164	-0.971010
H	0.531856	-4.255151	0.744704
H	0.498241	-5.542486	-0.472925
H	7.911617	-1.068643	-0.460960
H	6.714909	-0.469769	0.709268
H	6.505033	-0.134817	-1.016731
H	0.533430	-1.759329	0.416897

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	1.698959
S2	C15	1.743327
S2	N11	1.671809
S2	O3	1.443999
S2	O4	1.434198
O5	C24	1.205806
O6	C29	1.422066
O6	C26	1.318869
O7	C30	1.418753
O7	C27	1.320824
N8	C18	1.373853
N8	C15	1.369795
N8	N9	1.322043
N9	C16	1.301027
N10	C22	1.326705
N10	C18	1.323820
N11	C24	1.365878
N11	H48	1.025099
N12	C24	1.388857
N12	C25	1.374989
N12	H40	1.008788
N13	C26	1.328698
N13	C25	1.323235
N14	C27	1.324655
N14	C25	1.321490
C15	C22	1.384044
C16	C17	1.497003
C16	C20	1.423725
C17	C19	1.533151
C17	H31	1.093163
C17	H32	1.090835
C18	C21	1.403404
C19	C23	1.521319
C19	H34	1.094382
C19	H33	1.092514
C20	C21	1.358692
C20	H35	1.081441
C21	H36	1.080367
C23	H38	1.090464
C23	H37	1.090148
C23	H39	1.089055
C26	C28	1.385190
C27	C28	1.390670
C28	H41	1.078916
C29	H42	1.090792
C29	H43	1.090759
C29	H44	1.086183
C30	H47	1.090301
C30	H46	1.090189
C30	H45	1.086658

Total SCF energy

	Value	Units
Total Energy	-2238.46814928	Eh
Nuclear Repulsion	3479.57824250	Eh
Electronic Energy	-5718.04639178	Eh
One Electron Energy	-9991.07627858	Eh
Two Electron Energy	4273.02988680	Eh
Potential Energy	-4469.95677656	Eh
Kinetic Energy	2231.48862728	Eh
Virial Ratio	2.00312774
Dispersion correction	-0.026873948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.48079	-10.23850	1.24228
y	21.75794	-20.50853	1.24942
z	16.35237	-16.65019	-0.29783
μ [Debye]			4.54194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46814928	Eh
Final Single Point Energy	-2238.49502322
Nuclear Repulsion	3479.5782425	Eh
Dispersion correction	-0.026873948	Eh

Report data

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