pyrazosulfuron_CONF95_gas

Title:	pyrazosulfuron_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426558
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_CONF95_gas
S	1.674350	-1.772858	0.430301
O	1.464039	-1.701474	1.853363
O	2.230189	-2.954126	-0.177277
O	1.805264	2.839011	1.373053
O	0.448124	1.062998	1.414400
O	0.915754	-1.325140	-2.396010
O	-3.418200	-0.464464	2.085229
O	-5.493369	0.807011	-1.867284
N	3.748986	-0.480555	-0.855496
N	0.193225	-1.434976	-0.240075
N	4.342143	0.694595	-1.006560
N	-1.229650	-0.783082	-1.957273
N	-2.308244	-0.642097	0.097503
N	-3.359138	0.003744	-1.914570
C	2.659232	-0.391333	-0.071514
C	2.542459	0.938381	0.307684
C	3.634277	1.558459	-0.314186
C	4.307661	-1.619934	-1.561263
C	1.485311	1.580234	1.090699
C	0.035495	-1.200665	-1.580347
C	0.845594	3.614538	2.094995
C	-2.342811	-0.464508	-1.211323
C	1.401138	5.010201	2.244443
C	-3.401186	-0.309722	0.777333
C	-4.442611	0.327740	-1.224727
C	-4.533445	0.193144	0.155276
C	-2.254712	-0.964610	2.736115
C	-5.411162	0.966788	-3.274084
H	3.916494	2.598161	-0.284402
H	-0.566937	-1.156151	0.390876
H	3.561672	-2.063004	-2.212794
H	4.673259	-2.369972	-0.866443
H	5.132722	-1.232887	-2.148633
H	0.661535	3.158025	3.070137
H	-0.104682	3.625880	1.556303
H	2.342863	5.010527	2.791965
H	1.566229	5.481172	1.275927
H	0.692859	5.625895	2.798135
H	-5.422108	0.462242	0.704875
H	-2.509160	-1.008922	3.791383
H	-1.998290	-1.966827	2.390155
H	-1.397454	-0.306850	2.597320
H	-5.244221	0.016330	-3.781403
H	-6.370528	1.376300	-3.578719
H	-4.615288	1.656074	-3.557535
H	-1.325444	-0.613166	-2.947108

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	1.769300
S1	N10	1.660512
S1	O2	1.440289
S1	O3	1.439966
O4	C21	1.429548
O4	C19	1.329140
O5	C19	1.203359
O6	C20	1.206506
O7	C27	1.423904
O7	C24	1.317128
O8	C28	1.418229
O8	C25	1.321617
N9	C18	1.452036
N9	C15	1.345419
N9	N11	1.325003
N10	C20	1.369711
N10	H30	1.026493
N11	C17	1.314046
N12	C20	1.384572
N12	C22	1.377337
N12	H46	1.008871
N13	C24	1.329347
N13	C22	1.321271
N14	C25	1.324678
N14	C22	1.321642
C15	C16	1.387648
C16	C19	1.463779
C16	C17	1.401173
C17	H29	1.077735
C18	H32	1.085815
C18	H31	1.085036
C18	H33	1.084221
C21	C23	1.509582
C21	H35	1.092402
C21	H34	1.092330
C23	H38	1.089639
C23	H37	1.089537
C23	H36	1.089324
C24	C26	1.386304
C25	C26	1.389523
C26	H39	1.078979
C27	H41	1.090816
C27	H42	1.089405
C27	H40	1.086415
C28	H45	1.090355
C28	H43	1.090235
C28	H44	1.086686

Total SCF energy

	Value	Units
Total Energy	-1797.78190628	Eh
Nuclear Repulsion	3072.62267776	Eh
Electronic Energy	-4870.40458403	Eh
One Electron Energy	-8573.76447117	Eh
Two Electron Energy	3703.35988713	Eh
Potential Energy	-3589.21169374	Eh
Kinetic Energy	1791.42978746	Eh
Virial Ratio	2.00354584
Dispersion correction	-0.025173935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.31251	4.02122	-1.29129
y	16.85398	-15.26673	1.58726
z	3.00078	-3.22670	-0.22592
μ [Debye]			5.23256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78190628	Eh
Final Single Point Energy	-1797.80708021
Nuclear Repulsion	3072.62267776	Eh
Dispersion correction	-0.025173935	Eh

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