pyrazosulfuron_CONF39_gas

Title:	pyrazosulfuron_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426615
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_CONF39_gas
S	1.762953	-1.177727	1.457853
O	1.730794	-0.170387	2.486358
O	2.180745	-2.523627	1.753175
O	2.270265	2.887146	-0.856636
O	0.825138	1.733930	0.406622
O	0.688515	-2.606703	-0.901299
O	-3.025946	1.486676	2.109876
O	-5.542432	-0.012515	-1.490993
N	3.714750	-1.302399	-0.492574
N	0.229462	-1.189660	0.819982
N	4.342393	-0.592945	-1.418890
N	-1.363059	-1.675673	-0.800760
N	-2.173814	-0.086620	0.690639
N	-3.449915	-0.850413	-1.142436
C	2.745897	-0.588932	0.109601
C	2.751276	0.670879	-0.472320
C	3.780839	0.595260	-1.419597
C	4.112558	-2.686698	-0.309642
C	1.841000	1.792415	-0.236297
C	-0.079887	-1.878588	-0.322400
C	1.460407	4.062881	-0.774879
C	-2.366419	-0.828434	-0.386026
C	0.295300	4.031670	-1.741705
C	-3.165658	0.724595	1.044799
C	-4.431620	-0.039995	-0.775593
C	-4.353095	0.794865	0.332397
C	-1.804657	1.436067	2.840504
C	-5.636132	-0.856198	-2.627408
H	4.118541	1.359514	-2.100300
H	-0.434492	-0.480053	1.150131
H	3.264719	-3.345947	-0.465698
H	4.519848	-2.849149	0.683885
H	4.876826	-2.879514	-1.054401
H	2.140167	4.877957	-1.019958
H	1.113432	4.209937	0.249260
H	0.634006	3.871994	-2.765171
H	-0.423052	3.255083	-1.485484
H	-0.225691	4.989156	-1.710149
H	-5.159572	1.451504	0.619894
H	-1.612741	0.438885	3.238947
H	-0.955846	1.749113	2.233781
H	-1.932943	2.128580	3.667764
H	-5.552896	-1.909477	-2.358235
H	-6.618424	-0.667349	-3.052098
H	-4.869607	-0.625358	-3.367745
H	-1.573433	-2.197597	-1.638151

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	1.769362
S1	N10	1.660908
S1	O2	1.439997
S1	O3	1.439865
O4	C21	1.430002
O4	C19	1.329483
O5	C19	1.203637
O6	C20	1.206531
O7	C27	1.424052
O7	C24	1.317071
O8	C28	1.418457
O8	C25	1.321535
N9	C18	1.451895
N9	C15	1.345484
N9	N11	1.324886
N10	C20	1.369436
N10	H30	1.026341
N11	C17	1.314220
N12	C20	1.384389
N12	C22	1.377153
N12	H46	1.008903
N13	C24	1.329381
N13	C22	1.321587
N14	C25	1.324800
N14	C22	1.321591
C15	C16	1.387726
C16	C19	1.463609
C16	C17	1.401090
C17	H29	1.077721
C18	H32	1.085989
C18	H31	1.085262
C18	H33	1.084412
C21	C23	1.514332
C21	H35	1.091273
C21	H34	1.089260
C23	H38	1.090508
C23	H36	1.089817
C23	H37	1.088470
C24	C26	1.386528
C25	C26	1.389532
C26	H39	1.078997
C27	H40	1.090853
C27	H41	1.089307
C27	H42	1.086458
C28	H45	1.090388
C28	H43	1.090311
C28	H44	1.086703

Total SCF energy

	Value	Units
Total Energy	-1797.78119313	Eh
Nuclear Repulsion	3093.26781650	Eh
Electronic Energy	-4891.04900963	Eh
One Electron Energy	-8615.01440650	Eh
Two Electron Energy	3723.96539687	Eh
Potential Energy	-3589.20900983	Eh
Kinetic Energy	1791.42781671	Eh
Virial Ratio	2.00354654
Dispersion correction	-0.025778633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95409	6.61887	-1.33522
y	12.75062	-11.63015	1.12047
z	-8.76787	7.63496	-1.13291
μ [Debye]			5.28410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78119313	Eh
Final Single Point Energy	-1797.80697176
Nuclear Repulsion	3093.2678165	Eh
Dispersion correction	-0.025778633	Eh

Report data

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