pyrazosulfuron_CONF35_gas

Title:	pyrazosulfuron_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426618
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_CONF35_gas
S	1.877069	-0.924474	-1.507719
O	2.330286	-2.201144	-1.995879
O	1.912064	0.244061	-2.348781
O	2.155444	2.678750	1.507148
O	0.829242	1.766352	-0.049386
O	0.642373	-2.732514	0.485315
O	-2.865820	1.842182	-2.040768
O	-5.617601	-0.212670	1.081917
N	3.676680	-1.384958	0.536277
N	0.300185	-1.041113	-0.999585
N	4.224876	-0.845502	1.615156
N	-1.401370	-1.783284	0.398101
N	-2.110962	0.042669	-0.854464
N	-3.507000	-1.004454	0.734934
C	2.748494	-0.577030	-0.007613
C	2.695007	0.564256	0.780104
C	3.650402	0.325318	1.776748
C	4.101082	-2.719403	0.151617
C	1.790446	1.709968	0.672903
C	-0.086216	-1.911252	-0.014983
C	1.337535	3.850187	1.570022
C	-2.375171	-0.867709	0.066491
C	0.102992	3.648218	2.423380
C	-3.076615	0.913468	-1.131022
C	-4.461452	-0.131942	0.446944
C	-4.308699	0.876907	-0.496193
C	-1.600463	1.897215	-2.691819
C	-5.788992	-1.237447	2.047586
H	3.926933	0.961124	2.601830
H	-0.342445	-0.280877	-1.249545
H	4.587074	-2.710965	-0.819507
H	3.249956	-3.392242	0.124841
H	4.805912	-3.039802	0.910838
H	1.067221	4.174490	0.563786
H	1.984829	4.609925	2.006170
H	-0.428099	4.595734	2.520039
H	-0.582484	2.928275	1.980137
H	0.365047	3.311307	3.426137
H	-5.093906	1.581945	-0.721208
H	-1.392789	0.982216	-3.248339
H	-1.669199	2.727243	-3.389464
H	-0.789696	2.081143	-1.988139
H	-6.795749	-1.108490	2.435869
H	-5.694072	-2.229909	1.606142
H	-5.070767	-1.150154	2.863262
H	-1.667698	-2.436984	1.118964

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	1.769298
S1	N10	1.660834
S1	O3	1.440168
S1	O2	1.439997
O4	C21	1.430102
O4	C19	1.329559
O5	C19	1.203658
O6	C20	1.206487
O7	C27	1.424087
O7	C24	1.317035
O8	C28	1.418471
O8	C25	1.321510
N9	C18	1.452179
N9	C15	1.345397
N9	N11	1.324957
N10	C20	1.369631
N10	H30	1.026359
N11	C17	1.314135
N12	C20	1.384429
N12	C22	1.377146
N12	H46	1.008909
N13	C24	1.329384
N13	C22	1.321648
N14	C25	1.324837
N14	C22	1.321572
C15	C16	1.387765
C16	C19	1.463687
C16	C17	1.401132
C17	H29	1.077719
C18	H31	1.085975
C18	H32	1.085286
C18	H33	1.084370
C21	C23	1.514301
C21	H34	1.091216
C21	H35	1.089227
C23	H36	1.090499
C23	H38	1.089818
C23	H37	1.088421
C24	C26	1.386498
C25	C26	1.389467
C26	H39	1.079009
C27	H40	1.090902
C27	H42	1.089192
C27	H41	1.086453
C28	H44	1.090350
C28	H45	1.090319
C28	H43	1.086717

Total SCF energy

	Value	Units
Total Energy	-1797.78127353	Eh
Nuclear Repulsion	3095.25413425	Eh
Electronic Energy	-4893.03540778	Eh
One Electron Energy	-8618.98114431	Eh
Two Electron Energy	3725.94573652	Eh
Potential Energy	-3589.20837081	Eh
Kinetic Energy	1791.42709728	Eh
Virial Ratio	2.00354699
Dispersion correction	-0.025829955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.76030	7.33229	-1.42800
y	11.06061	-10.14414	0.91647
z	10.24547	-9.03196	1.21351
μ [Debye]			5.30238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78127353	Eh
Final Single Point Energy	-1797.80710349
Nuclear Repulsion	3095.25413425	Eh
Dispersion correction	-0.025829955	Eh

Report data

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