propyrisulfuron_CONF47_gas

Title:	propyrisulfuron_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427986
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_CONF47_gas
Cl	-1.227829	-1.103504	-2.676564
S	-1.631197	-0.816999	0.751248
O	-2.026490	-2.127275	0.291286
O	-2.030946	-0.307933	2.030822
O	0.425330	1.351232	0.928119
O	2.244496	-4.485138	-0.509795
O	6.179362	-2.026979	-0.301083
N	-2.475452	1.627087	-0.299286
N	-2.802597	2.196412	0.847581
N	-2.141193	1.373641	-2.492339
N	0.037100	-0.871020	0.634452
N	2.191664	-0.008381	0.565916
N	2.190256	-2.271831	0.039479
N	4.184140	-1.014353	0.138134
C	-2.032575	0.344645	-0.486448
C	-3.185019	3.438846	0.786529
C	-3.513275	4.106187	2.086010
C	-2.525964	2.211242	-1.542246
C	-2.354363	4.960359	2.614265
C	-3.269148	4.160851	-0.437325
C	-2.951156	3.546850	-1.607186
C	-1.837930	0.251189	-1.853465
C	-1.138803	4.140311	3.020937
C	0.834192	0.233857	0.731412
C	2.873763	-1.155823	0.235426
C	2.886579	-3.353626	-0.293047
C	4.865518	-2.102450	-0.188144
C	4.265454	-3.334615	-0.423771
C	0.827690	-4.504259	-0.389692
C	6.807982	-0.775629	-0.072945
H	-4.398239	4.733511	1.950945
H	-3.767094	3.339716	2.819516
H	-2.720015	5.526437	3.474247
H	-2.073116	5.704358	1.862538
H	-3.598082	5.190903	-0.419968
H	-3.006930	4.037264	-2.568245
H	-0.362028	4.782978	3.435318
H	-1.401621	3.403588	3.780819
H	-0.704483	3.592179	2.186307
H	2.769192	0.813105	0.662475
H	4.832612	-4.212195	-0.692775
H	0.347373	-3.811285	-1.081938
H	0.501951	-4.272490	0.625306
H	0.526737	-5.518793	-0.634958
H	7.870409	-0.950854	-0.219316
H	6.634989	-0.414448	0.941089
H	6.464519	-0.016171	-0.775866
H	0.473611	-1.759042	0.365859

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	1.698502
S2	C15	1.744251
S2	N11	1.673253
S2	O3	1.443830
S2	O4	1.433966
O5	C24	1.205980
O6	C29	1.422016
O6	C26	1.318927
O7	C30	1.418833
O7	C27	1.320847
N8	C18	1.374314
N8	C15	1.369608
N8	N9	1.321537
N9	C16	1.301390
N10	C22	1.326660
N10	C18	1.323745
N11	C24	1.365837
N11	H48	1.025313
N12	C24	1.388812
N12	C25	1.375175
N12	H40	1.008812
N13	C26	1.328804
N13	C25	1.323273
N14	C27	1.324647
N14	C25	1.321578
C15	C22	1.383964
C16	C17	1.497246
C16	C20	1.423442
C17	C19	1.533538
C17	H31	1.093133
C17	H32	1.090840
C18	C21	1.403159
C19	C23	1.521659
C19	H34	1.094408
C19	H33	1.092573
C20	C21	1.358930
C20	H35	1.081437
C21	H36	1.080394
C23	H38	1.090530
C23	H37	1.090005
C23	H39	1.088894
C26	C28	1.385188
C27	C28	1.390621
C28	H41	1.078971
C29	H42	1.090927
C29	H43	1.090891
C29	H44	1.086281
C30	H47	1.090340
C30	H46	1.090249
C30	H45	1.086683

Total SCF energy

	Value	Units
Total Energy	-2238.46806695	Eh
Nuclear Repulsion	3483.93294089	Eh
Electronic Energy	-5722.40100784	Eh
One Electron Energy	-9999.77838936	Eh
Two Electron Energy	4277.37738153	Eh
Potential Energy	-4469.95117096	Eh
Kinetic Energy	2231.48310401	Eh
Virial Ratio	2.00313019
Dispersion correction	-0.026980456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.21455	-7.98751	1.22704
y	20.52283	-19.26776	1.25507
z	18.26434	-18.45811	-0.19377
μ [Debye]			4.48855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46806695	Eh
Final Single Point Energy	-2238.4950474
Nuclear Repulsion	3483.93294089	Eh
Dispersion correction	-0.026980456	Eh

Report data

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