pyrazosulfuron_CONF76_gas

Title:	pyrazosulfuron_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426578
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF76_gas
S	1.723452	-1.294393	1.234716
O	1.664256	-0.416519	2.375143
O	2.194668	-2.648932	1.366250
O	2.059717	3.034173	-0.573521
O	0.657288	1.685341	0.527876
O	0.672798	-2.477053	-1.270386
O	-3.166987	1.029019	2.276083
O	-5.677439	-0.117839	-1.456722
N	3.667912	-1.108630	-0.717804
N	0.185846	-1.289462	0.609511
N	4.265474	-0.267300	-1.548768
N	-1.414802	-1.655765	-1.033624
N	-2.270111	-0.306742	0.655785
N	-3.543280	-0.893681	-1.242936
C	2.672509	-0.512649	-0.036442
C	2.626347	0.807523	-0.461084
C	3.656733	0.888735	-1.406949
C	4.123440	-2.487350	-0.701842
C	1.673194	1.856358	-0.094035
C	-0.115057	-1.855719	-0.600511
C	1.199339	4.152271	-0.342014
C	-2.448260	-0.915747	-0.503343
C	1.818494	5.355086	-1.012341
C	-3.292264	0.402334	1.124267
C	-4.554347	-0.184656	-0.763296
C	-4.495314	0.503266	0.442645
C	-1.927042	0.952086	2.972067
C	-5.748780	-0.803602	-2.696353
H	3.962710	1.742994	-1.988488
H	-0.502646	-0.655659	1.030841
H	3.302709	-3.158816	-0.932604
H	4.545387	-2.748991	0.264029
H	4.888961	-2.558168	-1.466618
H	1.087306	4.315056	0.732338
H	0.205275	3.945854	-0.745676
H	2.803963	5.577933	-0.604746
H	1.915927	5.208355	-2.087658
H	1.185403	6.227282	-0.851104
H	-5.326542	1.077394	0.821741
H	-2.068127	1.530332	3.880975
H	-1.676456	-0.075222	3.240136
H	-1.109814	1.380644	2.393078
H	-5.007917	-0.434575	-3.406292
H	-5.607766	-1.877850	-2.574577
H	-6.746621	-0.610303	-3.080987
H	-1.617349	-2.080409	-1.926099

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	C15	1.768524
S1	N10	1.659861
S1	O2	1.440396
S1	O3	1.440181
O4	C21	1.429681
O4	C19	1.329118
O5	C19	1.203364
O6	C20	1.206443
O7	C27	1.424000
O7	C24	1.317235
O8	C28	1.418466
O8	C25	1.321605
N9	C18	1.452112
N9	C15	1.345464
N9	N11	1.324922
N10	C20	1.369432
N10	H30	1.026278
N11	C17	1.314190
N12	C20	1.384524
N12	C22	1.377265
N12	H46	1.008890
N13	C24	1.329308
N13	C22	1.321439
N14	C25	1.324774
N14	C22	1.321572
C15	C16	1.387554
C16	C19	1.463995
C16	C17	1.401054
C17	H29	1.077761
C18	H32	1.086003
C18	H31	1.085227
C18	H33	1.084398
C21	C23	1.509786
C21	H35	1.092572
C21	H34	1.092375
C23	H38	1.089737
C23	H37	1.089647
C23	H36	1.089469
C24	C26	1.386407
C25	C26	1.389610
C26	H39	1.079017
C27	H41	1.090879
C27	H42	1.089381
C27	H40	1.086456
C28	H43	1.090446
C28	H44	1.090286
C28	H45	1.086736

Total SCF energy

	Value	Units
Total Energy	-1797.78193698	Eh
Nuclear Repulsion	3067.51787951	Eh
Electronic Energy	-4865.29981649	Eh
One Electron Energy	-8563.56389272	Eh
Two Electron Energy	3698.26407623	Eh
Potential Energy	-3589.20640158	Eh
Kinetic Energy	1791.42446460	Eh
Virial Ratio	2.00354884
Dispersion correction	-0.025077158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.60043	3.31181	-1.28863
y	15.87787	-14.62669	1.25118
z	-6.41436	5.45092	-0.96345
μ [Debye]			5.18069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78193698	Eh
Final Single Point Energy	-1797.80701414
Nuclear Repulsion	3067.51787951	Eh
Dispersion correction	-0.025077158	Eh

Report data

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