pyrazosulfuron_CONF8_gas

Title:	pyrazosulfuron_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426574
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_CONF8_gas
S	1.723220	-0.829463	1.570068
O	1.689563	0.401485	2.317643
O	2.152467	-2.058445	2.185666
O	2.274060	2.605002	-1.580884
O	0.768515	1.736911	-0.167884
O	0.633982	-2.800162	-0.357448
O	-3.089050	1.849948	1.665217
O	-5.680708	-0.544823	-1.352385
N	3.659957	-1.423899	-0.307000
N	0.185394	-1.005388	0.968679
N	4.294903	-0.947861	-1.367608
N	-1.431447	-1.897080	-0.440908
N	-2.240975	-0.006802	0.643342
N	-3.553632	-1.226892	-0.892122
C	2.697788	-0.583396	0.115640
C	2.715343	0.511842	-0.735918
C	3.745148	0.215051	-1.638060
C	4.049687	-2.731433	0.189909
C	1.810581	1.662806	-0.765530
C	-0.134781	-1.959404	0.040317
C	1.482382	3.782022	-1.763307
C	-2.446646	-0.996123	-0.208120
C	1.682509	4.786056	-0.648306
C	-3.244295	0.845430	0.827159
C	-4.546015	-0.371153	-0.697540
C	-4.456611	0.712452	0.168040
C	-1.841100	2.001754	2.333943
C	-5.788060	-1.646645	-2.239214
H	4.090382	0.802195	-2.473291
H	-0.482648	-0.242853	1.128228
H	4.484620	-2.658563	1.182585
H	4.790265	-3.107891	-0.507138
H	3.191886	-3.395493	0.217754
H	0.428639	3.516116	-1.863969
H	1.819290	4.192662	-2.714496
H	1.134068	5.699266	-0.881735
H	1.314464	4.410331	0.304573
H	2.734030	5.048666	-0.536342
H	-5.273070	1.402016	0.316745
H	-1.613921	1.142081	2.966079
H	-1.021284	2.157541	1.633495
H	-1.953221	2.881597	2.961460
H	-6.787040	-1.585515	-2.662624
H	-5.049954	-1.595797	-3.040046
H	-5.671226	-2.597893	-1.719282
H	-1.651571	-2.613485	-1.116282

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	1.767963
S1	N10	1.660580
S1	O2	1.440567
S1	O3	1.440004
O4	C21	1.430178
O4	C19	1.329417
O5	C19	1.203567
O6	C20	1.206685
O7	C27	1.423945
O7	C24	1.317383
O8	C28	1.418451
O8	C25	1.321556
N9	C18	1.452051
N9	C15	1.345674
N9	N11	1.324635
N10	C20	1.369129
N10	H30	1.026253
N11	C17	1.314435
N12	C20	1.384487
N12	C22	1.377150
N12	H46	1.008871
N13	C24	1.329187
N13	C22	1.321380
N14	C25	1.324755
N14	C22	1.321564
C15	C16	1.387446
C16	C19	1.464305
C16	C17	1.400872
C17	H29	1.077746
C18	H31	1.086224
C18	H33	1.085161
C18	H32	1.084459
C21	C23	1.513725
C21	H34	1.091427
C21	H35	1.089446
C23	H36	1.090518
C23	H38	1.089585
C23	H37	1.088396
C24	C26	1.386301
C25	C26	1.389756
C26	H39	1.078989
C27	H40	1.090983
C27	H41	1.089493
C27	H42	1.086495
C28	H45	1.090345
C28	H44	1.090283
C28	H43	1.086726

Total SCF energy

	Value	Units
Total Energy	-1797.78162985	Eh
Nuclear Repulsion	3078.09577610	Eh
Electronic Energy	-4875.87740596	Eh
One Electron Energy	-8584.72844867	Eh
Two Electron Energy	3708.85104271	Eh
Potential Energy	-3589.20702845	Eh
Kinetic Energy	1791.42539859	Eh
Virial Ratio	2.00354814
Dispersion correction	-0.025492385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87516	3.59523	-1.27993
y	13.05254	-12.19649	0.85605
z	-6.68287	5.46461	-1.21826
μ [Debye]			4.99073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78162985	Eh
Final Single Point Energy	-1797.80712224
Nuclear Repulsion	3078.0957761	Eh
Dispersion correction	-0.025492385	Eh

Report data

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