pyrazosulfuron_CONF77_gas

Title:	pyrazosulfuron_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426577
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_CONF77_gas
S	1.827671	-0.909098	-1.474498
O	2.331865	-2.167757	-1.959474
O	1.833858	0.263360	-2.311104
O	1.928841	2.683975	1.566957
O	0.655165	1.738042	-0.008259
O	0.629738	-2.761381	0.499456
O	-3.000970	1.690283	-2.074570
O	-5.696758	-0.408467	1.067750
N	3.622885	-1.307059	0.586362
N	0.249033	-1.081811	-0.989308
N	4.138097	-0.751294	1.673191
N	-1.442356	-1.876870	0.391697
N	-2.199886	-0.080523	-0.875553
N	-3.566991	-1.149350	0.724438
C	2.667058	-0.535426	0.037624
C	2.558846	0.598306	0.830349
C	3.514227	0.393916	1.834770
C	4.108280	-2.619295	0.197694
C	1.612720	1.709720	0.720032
C	-0.119910	-1.964030	-0.008314
C	1.062855	3.820415	1.615513
C	-2.439654	-0.989038	0.053626
C	1.585721	4.750927	2.683283
C	-3.187756	0.762770	-1.158232
C	-4.544119	-0.304750	0.429416
C	-4.418709	0.698666	-0.523430
C	-1.735033	1.777442	-2.720650
C	-5.836065	-1.419548	2.052669
H	3.756228	1.036552	2.665403
H	-0.415279	-0.343519	-1.247833
H	3.287500	-3.328170	0.157075
H	4.818247	-2.914160	0.962487
H	4.604075	-2.583227	-0.767873
H	0.042054	3.501237	1.838366
H	1.044842	4.311917	0.640092
H	2.597047	5.089224	2.460534
H	0.945451	5.630546	2.744689
H	1.590663	4.273388	3.662712
H	-5.221786	1.381712	-0.753129
H	-0.933077	1.989118	-2.014446
H	-1.498877	0.865230	-3.270200
H	-1.824424	2.600823	-3.423839
H	-5.121692	-1.293193	2.866602
H	-6.846564	-1.315477	2.438495
H	-5.708824	-2.416802	1.631097
H	-1.693338	-2.534229	1.114710

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	1.769382
S1	N10	1.660523
S1	O3	1.440349
S1	O2	1.440012
O4	C21	1.429610
O4	C19	1.329055
O5	C19	1.203379
O6	C20	1.206471
O7	C27	1.423943
O7	C24	1.317135
O8	C28	1.418364
O8	C25	1.321667
N9	C18	1.452114
N9	C15	1.345413
N9	N11	1.324959
N10	C20	1.369956
N10	H30	1.026265
N11	C17	1.314088
N12	C20	1.384366
N12	C22	1.377367
N12	H46	1.008891
N13	C24	1.329262
N13	C22	1.321462
N14	C25	1.324827
N14	C22	1.321581
C15	C16	1.387613
C16	C19	1.463750
C16	C17	1.401210
C17	H29	1.077728
C18	H33	1.086017
C18	H31	1.085280
C18	H32	1.084392
C21	C23	1.509760
C21	H34	1.092508
C21	H35	1.092403
C23	H37	1.089700
C23	H38	1.089655
C23	H36	1.089423
C24	C26	1.386481
C25	C26	1.389420
C26	H39	1.079002
C27	H41	1.090828
C27	H40	1.089341
C27	H42	1.086472
C28	H43	1.090312
C28	H45	1.090151
C28	H44	1.086647

Total SCF energy

	Value	Units
Total Energy	-1797.78189445	Eh
Nuclear Repulsion	3072.68988383	Eh
Electronic Energy	-4870.47177828	Eh
One Electron Energy	-8573.89626111	Eh
Two Electron Energy	3703.42448284	Eh
Potential Energy	-3589.20804316	Eh
Kinetic Energy	1791.42614871	Eh
Virial Ratio	2.00354787
Dispersion correction	-0.025181917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.41784	4.04997	-1.36788
y	13.33120	-12.39596	0.93524
z	10.70654	-9.48285	1.22369
μ [Debye]			5.23583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78189445	Eh
Final Single Point Energy	-1797.80707637
Nuclear Repulsion	3072.68988383	Eh
Dispersion correction	-0.025181917	Eh

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