pyrazosulfuron_CONF86_gas

Title:	pyrazosulfuron_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426567
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_CONF86_gas
S	1.832832	-0.848984	-1.447358
O	2.366430	-2.083298	-1.962550
O	1.831093	0.348780	-2.247434
O	1.833790	2.660804	1.687496
O	0.590714	1.730891	0.078751
O	0.637609	-2.772792	0.459380
O	-3.022925	1.686232	-2.054751
O	-5.734594	-0.532813	0.990410
N	3.600933	-1.279669	0.630395
N	0.249691	-1.063285	-0.993212
N	4.089731	-0.747460	1.741020
N	-1.445863	-1.915548	0.347771
N	-2.212796	-0.099972	-0.885528
N	-3.587716	-1.230954	0.664113
C	2.642143	-0.507237	0.088139
C	2.503734	0.601862	0.910415
C	3.445888	0.383383	1.924257
C	4.113243	-2.572307	0.211888
C	1.541616	1.700990	0.815790
C	-0.117551	-1.974242	-0.038324
C	0.948174	3.781427	1.752291
C	-2.452410	-1.035778	0.016259
C	1.437787	4.691074	2.853458
C	-3.209782	0.733807	-1.164290
C	-4.573430	-0.394634	0.374158
C	-4.449486	0.634196	-0.551443
C	-1.747923	1.807879	-2.677526
C	-5.873424	-1.570562	1.947226
H	3.664041	1.005654	2.776718
H	-0.422591	-0.327364	-1.238506
H	3.305105	-3.293317	0.141135
H	4.818572	-2.876684	0.977207
H	4.620106	-2.500997	-0.745904
H	-0.070727	3.439871	1.949214
H	0.938224	4.298564	0.790153
H	2.445239	5.055231	2.655228
H	0.779218	5.555708	2.930384
H	1.438428	4.185848	3.818819
H	-5.260368	1.309171	-0.777593
H	-0.960853	2.015240	-1.953412
H	-1.488664	0.912414	-3.244116
H	-1.838631	2.646003	-3.362920
H	-6.889708	-1.488274	2.323211
H	-5.729466	-2.555118	1.501565
H	-5.170384	-1.457107	2.772867
H	-1.697077	-2.594405	1.050570

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	1.769047
S1	N10	1.660876
S1	O3	1.440404
S1	O2	1.440028
O4	C21	1.429794
O4	C19	1.329090
O5	C19	1.203468
O6	C20	1.206507
O7	C27	1.424176
O7	C24	1.317175
O8	C28	1.418342
O8	C25	1.321802
N9	C18	1.452075
N9	C15	1.345352
N9	N11	1.325012
N10	C20	1.369861
N10	H30	1.026505
N11	C17	1.314122
N12	C20	1.384531
N12	C22	1.377328
N12	H46	1.008901
N13	C24	1.329239
N13	C22	1.321502
N14	C25	1.324816
N14	C22	1.321638
C15	C16	1.387586
C16	C19	1.463799
C16	C17	1.401165
C17	H29	1.077730
C18	H33	1.085984
C18	H31	1.085333
C18	H32	1.084365
C21	C23	1.509883
C21	H34	1.092519
C21	H35	1.092355
C23	H37	1.089597
C23	H38	1.089576
C23	H36	1.089433
C24	C26	1.386496
C25	C26	1.389457
C26	H39	1.079011
C27	H41	1.090916
C27	H40	1.089412
C27	H42	1.086483
C28	H45	1.090330
C28	H44	1.090270
C28	H43	1.086724

Total SCF energy

	Value	Units
Total Energy	-1797.78190327	Eh
Nuclear Repulsion	3073.45730043	Eh
Electronic Energy	-4871.23920371	Eh
One Electron Energy	-8575.43315075	Eh
Two Electron Energy	3704.19394704	Eh
Potential Energy	-3589.20596635	Eh
Kinetic Energy	1791.42406308	Eh
Virial Ratio	2.00354904
Dispersion correction	-0.025209826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78809	4.39011	-1.39798
y	12.94240	-12.06261	0.87979
z	10.95001	-9.72458	1.22543
μ [Debye]			5.22774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78190327	Eh
Final Single Point Energy	-1797.8071131
Nuclear Repulsion	3073.45730043	Eh
Dispersion correction	-0.025209826	Eh

Report data

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