pyrazosulfuron_CONF5_gas

Title:	pyrazosulfuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426603
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_CONF5_gas
S	1.292690	-1.855300	0.882419
O	0.858149	-1.561102	2.224190
O	1.681522	-3.189404	0.503823
O	2.338930	2.603330	1.790391
O	0.580486	1.268050	1.410748
O	1.110631	-1.693685	-2.073838
O	-5.020949	1.026507	-3.043642
O	-3.696682	0.470808	1.370330
N	3.770299	-1.149969	-0.117393
N	0.054078	-1.332458	-0.090221
N	4.631359	-0.147777	-0.209045
N	-0.965449	-0.814569	-2.112235
N	-2.989265	0.101136	-2.576933
N	-2.319483	-0.181447	-0.330875
C	2.622523	-0.766638	0.471822
C	2.757309	0.578097	0.783060
C	4.043993	0.897099	0.331212
C	4.161003	-2.436871	-0.664911
C	1.763252	1.484912	1.361566
C	0.145581	-1.315565	-1.456323
C	1.501429	3.608273	2.368854
C	-2.141022	-0.277667	-1.637021
C	1.169639	3.311280	3.815920
C	-4.128727	0.628021	-2.154067
C	-3.466750	0.351252	0.078661
C	-4.438978	0.786047	-0.808824
C	-4.718826	0.872273	-4.420944
C	-2.695351	0.051476	2.291419
H	4.548843	1.848505	0.371210
H	-0.734365	-0.845791	0.350138
H	4.262138	-3.180527	0.120282
H	5.120569	-2.279183	-1.144790
H	3.431105	-2.775258	-1.392760
H	0.592915	3.730162	1.776618
H	2.082291	4.526400	2.289072
H	2.073588	3.180617	4.410110
H	0.611455	4.147480	4.238316
H	0.557013	2.417100	3.915097
H	-5.370830	1.217257	-0.477231
H	-5.580802	1.262720	-4.955296
H	-3.829123	1.434394	-4.706188
H	-4.568867	-0.174102	-4.688346
H	-2.474546	-1.012423	2.194689
H	-1.773063	0.619395	2.174416
H	-3.112356	0.237405	3.277352
H	-0.885128	-0.827839	-3.117828

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	1.766983
S1	N10	1.659383
S1	O2	1.440739
S1	O3	1.440263
O4	C21	1.430363
O4	C19	1.328968
O5	C19	1.203488
O6	C20	1.206491
O7	C27	1.418459
O7	C24	1.321437
O8	C28	1.423695
O8	C25	1.317411
N9	C18	1.452082
N9	C15	1.345922
N9	N11	1.324467
N10	C20	1.369267
N10	H30	1.025867
N11	C17	1.314778
N12	C20	1.384054
N12	C22	1.376976
N12	H46	1.008883
N13	C24	1.324688
N13	C22	1.321530
N14	C25	1.329552
N14	C22	1.321788
C15	C16	1.386848
C16	C19	1.464627
C16	C17	1.400530
C17	H29	1.077797
C18	H31	1.086177
C18	H33	1.084906
C18	H32	1.084397
C21	C23	1.514031
C21	H34	1.091329
C21	H35	1.089368
C23	H37	1.090513
C23	H36	1.089614
C23	H38	1.088441
C24	C26	1.389571
C25	C26	1.386327
C26	H39	1.079001
C27	H41	1.090374
C27	H42	1.090363
C27	H40	1.086731
C28	H43	1.090868
C28	H44	1.089420
C28	H45	1.086520

Total SCF energy

	Value	Units
Total Energy	-1797.78174679	Eh
Nuclear Repulsion	3067.65316146	Eh
Electronic Energy	-4865.43490824	Eh
One Electron Energy	-8563.85263728	Eh
Two Electron Energy	3698.41772904	Eh
Potential Energy	-3589.20582686	Eh
Kinetic Energy	1791.42408008	Eh
Virial Ratio	2.00354895
Dispersion correction	-0.025311534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.44188	3.46754	-0.97435
y	13.49094	-11.93324	1.55770
z	4.48713	-4.96394	-0.47682
μ [Debye]			4.82482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78174679	Eh
Final Single Point Energy	-1797.80705832
Nuclear Repulsion	3067.65316146	Eh
Dispersion correction	-0.025311534	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License