pyrazosulfuron_CONF19_gas

Title:	pyrazosulfuron_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426635
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_CONF19_gas
S	1.731576	-0.855508	1.517030
O	1.699312	0.355447	2.296595
O	2.170149	-2.098338	2.097234
O	2.240288	2.658960	-1.551318
O	0.751782	1.749721	-0.146198
O	0.634680	-2.782162	-0.450246
O	-3.093780	1.796321	1.722575
O	-5.706060	-0.548320	-1.316529
N	3.656216	-1.393079	-0.389361
N	0.189980	-1.022292	0.923419
N	4.279668	-0.887942	-1.443318
N	-1.435813	-1.888235	-0.491459
N	-2.244388	-0.028904	0.646185
N	-3.568048	-1.223448	-0.899830
C	2.693396	-0.568364	0.061723
C	2.698091	0.547401	-0.762886
C	3.721626	0.278196	-1.680727
C	4.055722	-2.710907	0.071456
C	1.788209	1.694624	-0.755693
C	-0.134251	-1.955603	-0.024415
C	1.444007	3.838523	-1.693154
C	-2.453898	-0.999972	-0.225274
C	1.653933	4.812081	-0.553256
C	-3.252095	0.810201	0.863546
C	-4.564655	-0.380973	-0.671835
C	-4.472205	0.682603	0.217849
C	-1.838997	1.942257	2.379782
C	-5.815780	-1.630687	-2.226862
H	4.056654	0.887503	-2.504141
H	-0.479649	-0.266047	1.105194
H	3.201506	-3.379710	0.087501
H	4.496432	-2.661361	1.062872
H	4.793694	-3.065658	-0.639435
H	0.389869	3.572873	-1.789640
H	1.769660	4.275723	-2.636350
H	1.297140	4.408969	0.392707
H	2.706072	5.073807	-0.445519
H	1.101106	5.730098	-0.755157
H	-5.291994	1.361628	0.394209
H	-1.949365	2.807962	3.026920
H	-1.599306	1.071005	2.990926
H	-1.028446	2.117961	1.673445
H	-6.820149	-1.567850	-2.636981
H	-5.087617	-1.556209	-3.034901
H	-5.685592	-2.592434	-1.729906
H	-1.659433	-2.588986	-1.181927

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	1.767899
S1	N10	1.660334
S1	O2	1.440547
S1	O3	1.440003
O4	C21	1.430227
O4	C19	1.329413
O5	C19	1.203620
O6	C20	1.206560
O7	C27	1.423973
O7	C24	1.317356
O8	C28	1.418543
O8	C25	1.321530
N9	C18	1.452112
N9	C15	1.345605
N9	N11	1.324644
N10	C20	1.369155
N10	H30	1.026329
N11	C17	1.314402
N12	C20	1.384461
N12	C22	1.377085
N12	H46	1.008863
N13	C24	1.329216
N13	C22	1.321480
N14	C25	1.324753
N14	C22	1.321476
C15	C16	1.387420
C16	C19	1.464260
C16	C17	1.400902
C17	H29	1.077733
C18	H32	1.086087
C18	H31	1.085007
C18	H33	1.084351
C21	C23	1.513688
C21	H34	1.091369
C21	H35	1.089409
C23	H38	1.090476
C23	H37	1.089543
C23	H36	1.088415
C24	C26	1.386317
C25	C26	1.389704
C26	H39	1.078996
C27	H41	1.090884
C27	H42	1.089393
C27	H40	1.086469
C28	H45	1.090354
C28	H44	1.090273
C28	H43	1.086694

Total SCF energy

	Value	Units
Total Energy	-1797.78163366	Eh
Nuclear Repulsion	3077.83163861	Eh
Electronic Energy	-4875.61327227	Eh
One Electron Energy	-8584.19981463	Eh
Two Electron Energy	3708.58654236	Eh
Potential Energy	-3589.20957961	Eh
Kinetic Energy	1791.42794595	Eh
Virial Ratio	2.00354672
Dispersion correction	-0.025487000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97697	3.68395	-1.29302
y	13.18071	-12.30145	0.87927
z	-6.27266	5.09041	-1.18224
μ [Debye]			4.98265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78163366	Eh
Final Single Point Energy	-1797.80712066
Nuclear Repulsion	3077.83163861	Eh
Dispersion correction	-0.025487000	Eh

Report data

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