pyrazosulfuron_CONF54_gas

Title:	pyrazosulfuron_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426598
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_CONF54_gas
S	1.790550	-0.759737	-1.383205
O	2.294557	-1.971320	-1.976344
O	1.768934	0.474929	-2.125081
O	2.036232	2.664726	1.815842
O	0.654714	1.766347	0.298722
O	0.637347	-2.776593	0.458235
O	-3.084131	1.778108	-1.777954
O	-5.796937	-0.723662	1.038167
N	3.621620	-1.310919	0.609526
N	0.223956	-0.985126	-0.883761
N	4.172106	-0.825650	1.712416
N	-1.455223	-1.935648	0.409430
N	-2.247805	-0.060716	-0.714078
N	-3.622848	-1.334725	0.719745
C	2.662794	-0.496373	0.132295
C	2.591582	0.590743	0.991284
C	3.570508	0.317435	1.955414
C	4.082268	-2.601788	0.129762
C	1.654804	1.715704	0.966697
C	-0.128498	-1.956362	0.015043
C	1.207800	3.823734	1.940603
C	-2.479794	-1.063536	0.114915
C	1.470952	4.835035	0.845515
C	-3.262729	0.761759	-0.959207
C	-4.626545	-0.508504	0.463892
C	-4.512004	0.585896	-0.384540
C	-1.802403	1.971853	-2.366721
C	-5.930857	-1.838698	1.904565
H	3.843327	0.906722	2.815555
H	-0.453849	-0.240045	-1.080167
H	4.577335	-2.507352	-0.832400
H	3.248900	-3.291108	0.042627
H	4.787984	-2.961775	0.870204
H	1.462807	4.238252	2.915219
H	0.155452	3.535314	1.960442
H	2.520438	5.126689	0.819787
H	1.192494	4.451030	-0.134173
H	0.880045	5.732295	1.032526
H	-5.337009	1.252065	-0.584026
H	-1.032757	2.148884	-1.616122
H	-1.509971	1.123204	-2.986665
H	-1.902530	2.851366	-2.996704
H	-5.254761	-1.772751	2.757455
H	-6.959354	-1.815463	2.254596
H	-5.744512	-2.779319	1.385542
H	-1.698233	-2.663537	1.064387

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	1.768307
S1	N10	1.659657
S1	O3	1.440572
S1	O2	1.440059
O4	C21	1.430092
O4	C19	1.329352
O5	C19	1.203717
O6	C20	1.206531
O7	C27	1.423731
O7	C24	1.317273
O8	C28	1.418409
O8	C25	1.321326
N9	C18	1.452141
N9	C15	1.345579
N9	N11	1.324722
N10	C20	1.369442
N10	H30	1.026226
N11	C17	1.314386
N12	C20	1.384258
N12	C22	1.377340
N12	H46	1.008883
N13	C24	1.329144
N13	C22	1.321626
N14	C25	1.324956
N14	C22	1.321338
C15	C16	1.387355
C16	C19	1.464136
C16	C17	1.400907
C17	H29	1.077744
C18	H31	1.086170
C18	H32	1.085015
C18	H33	1.084380
C21	C23	1.513670
C21	H35	1.091337
C21	H34	1.089371
C23	H38	1.090514
C23	H36	1.089562
C23	H37	1.088479
C24	C26	1.386311
C25	C26	1.389485
C26	H39	1.078985
C27	H41	1.090895
C27	H40	1.089538
C27	H42	1.086484
C28	H45	1.090356
C28	H43	1.090356
C28	H44	1.086677

Total SCF energy

	Value	Units
Total Energy	-1797.78165591	Eh
Nuclear Repulsion	3077.51373074	Eh
Electronic Energy	-4875.29538664	Eh
One Electron Energy	-8583.56810737	Eh
Two Electron Energy	3708.27272072	Eh
Potential Energy	-3589.21007183	Eh
Kinetic Energy	1791.42841593	Eh
Virial Ratio	2.00354647
Dispersion correction	-0.025471260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61319	4.22927	-1.38392
y	12.85038	-12.04127	0.80911
z	6.32198	-5.19441	1.12757
μ [Debye]			4.98173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78165591	Eh
Final Single Point Energy	-1797.80712717
Nuclear Repulsion	3077.51373074	Eh
Dispersion correction	-0.025471260	Eh

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