ethoxisulfuron_CONF1271_gas

Title:	ethoxisulfuron_CONF1271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427825
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1271_gas
S	1.753935	1.797047	-0.775655
O	2.816438	0.603176	-0.539407
O	1.604946	-1.700144	-0.085471
O	2.009605	2.690932	0.317826
O	1.789668	2.200956	-2.148318
O	-1.528792	1.764903	3.536063
O	-5.298939	-0.498542	2.045694
O	-0.145118	-0.057435	-2.332448
N	0.287624	1.120311	-0.413996
N	-1.676675	-0.082642	-0.679450
N	-1.573533	0.859695	1.441890
N	-3.486779	-0.291159	0.677907
C	2.956231	-0.407694	-1.473143
C	2.346110	-1.635393	-1.203541
C	3.732701	-0.220002	-2.595399
C	2.545500	-2.680682	-2.096450
C	3.922316	-1.269356	-3.483700
C	3.327855	-2.491078	-3.228286
C	0.992409	-2.924444	0.260211
C	-0.457993	0.306931	-1.233369
C	-2.261345	0.183542	0.534728
C	0.294141	-2.737311	1.586768
C	-2.174217	1.090436	2.605057
C	-4.072051	-0.054528	1.842406
C	-3.457846	0.645391	2.875206
C	-0.212733	2.228739	3.262413
C	-5.953229	-1.190104	0.993563
H	4.189170	0.744243	-2.770607
H	2.088905	-3.646102	-1.929465
H	4.527678	-1.125650	-4.367355
H	3.466957	-3.315962	-3.914084
H	1.742859	-3.720032	0.338208
H	0.275321	-3.223786	-0.513287
H	-0.060661	1.263595	0.541192
H	-2.246729	-0.626471	-1.309573
H	-0.192038	-3.665992	1.883125
H	1.001353	-2.463157	2.368339
H	-0.468791	-1.962372	1.529696
H	-3.947956	0.833789	3.817716
H	-0.188574	2.922798	2.421792
H	0.107059	2.748676	4.160838
H	0.474613	1.405972	3.062082
H	-6.937188	-1.444405	1.377943
H	-6.059475	-0.567069	0.105377
H	-5.423907	-2.102065	0.717075

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N9	1.654943
S1	O2	1.615566
S1	O4	1.435304
S1	O5	1.431301
O2	C13	1.383208
O3	C19	1.411952
O3	C14	1.342981
O6	C26	1.421984
O6	C23	1.318428
O7	C27	1.418920
O7	C24	1.320503
O8	C20	1.199428
N9	C20	1.374374
N9	H34	1.026751
N10	C20	1.394195
N10	C21	1.373652
N10	H35	1.008844
N11	C23	1.329293
N11	C21	1.324089
N12	C24	1.324611
N12	C21	1.321942
C13	C14	1.397204
C13	C15	1.377531
C14	C16	1.389126
C15	C17	1.387868
C15	H28	1.081125
C16	C18	1.388914
C16	H29	1.080925
C17	C18	1.382471
C17	H30	1.080722
C18	H31	1.081712
C19	C22	1.510745
C19	H32	1.096457
C19	H33	1.096412
C22	H36	1.089333
C22	H37	1.089111
C22	H38	1.088969
C23	C25	1.385189
C24	C25	1.390615
C25	H39	1.078901
C26	H42	1.090652
C26	H40	1.090388
C26	H41	1.086172
C27	H44	1.090108
C27	H45	1.090092
C27	H43	1.086551

Total SCF energy

	Value	Units
Total Energy	-1726.36801177	Eh
Nuclear Repulsion	2912.85761190	Eh
Electronic Energy	-4639.22562367	Eh
One Electron Energy	-8157.41549367	Eh
Two Electron Energy	3518.18987000	Eh
Potential Energy	-3446.53080290	Eh
Kinetic Energy	1720.16279112	Eh
Virial Ratio	2.00360735
Dispersion correction	-0.025766698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.09687	5.51359	-1.58327
y	-17.14874	15.35301	-1.79573
z	7.36972	-6.26024	1.10948
μ [Debye]			6.70685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36801177	Eh
Final Single Point Energy	-1726.39377847
Nuclear Repulsion	2912.8576119	Eh
Dispersion correction	-0.025766698	Eh

Report data

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