imazosulfuron_CONF189_gas

Title:	imazosulfuron_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427230
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF189_gas
Cl	1.170686	1.649228	-2.490861
S	1.465694	1.473231	0.959485
O	2.126290	1.323654	2.232361
O	1.069831	2.767705	0.461737
O	0.920170	-1.401708	1.502031
O	-3.725911	2.238110	-0.629292
O	-5.671610	-1.931655	-0.001760
N	3.447758	-0.226347	-0.022431
N	3.195840	-0.026821	-2.241831
N	0.029569	0.618909	0.960023
N	-1.291200	-1.288204	1.057742
N	-2.501481	0.515264	0.229682
N	-3.479578	-1.609768	0.536944
C	2.420850	0.670581	-0.244034
C	3.888890	-0.612176	-1.273167
C	2.312013	0.737354	-1.622293
C	3.992416	-0.726153	1.121538
C	4.949401	-1.525206	-1.374895
C	5.017155	-1.612116	1.026346
C	5.508438	-2.017700	-0.232807
C	-0.031476	-0.725213	1.197700
C	-2.471353	-0.757833	0.588667
C	-3.654453	0.979987	-0.241100
C	-4.625153	-1.130132	0.075299
C	-4.785377	0.186548	-0.342341
C	-2.558617	3.047189	-0.557906
C	-5.522085	-3.282657	0.405650
H	3.573114	-0.392740	2.054440
H	5.284724	-1.809775	-2.361187
H	-0.811892	1.085093	0.604212
H	5.444091	-2.004382	1.937027
H	6.325619	-2.723234	-0.287527
H	-1.326392	-2.274236	1.268606
H	-5.722185	0.562239	-0.723767
H	-2.212912	3.174231	0.468869
H	-2.848808	4.015441	-0.955613
H	-1.742587	2.643504	-1.158957
H	-4.775495	-3.805166	-0.192994
H	-6.494638	-3.743189	0.254548
H	-5.242133	-3.360214	1.456479

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.699574
S2	C14	1.733502
S2	N10	1.671024
S2	O4	1.442263
S2	O3	1.441865
O5	C21	1.206604
O6	C26	1.422069
O6	C23	1.318587
O7	C27	1.418995
O7	C24	1.320397
N8	C14	1.381350
N8	C15	1.381232
N8	C17	1.362029
N9	C15	1.327128
N9	C16	1.322475
N10	C21	1.366338
N10	H30	1.025663
N11	C21	1.386886
N11	C22	1.376258
N11	H33	1.008941
N12	C23	1.329266
N12	C22	1.323085
N13	C24	1.324956
N13	C22	1.320979
C14	C16	1.384161
C15	C18	1.403088
C17	C19	1.357970
C17	H28	1.075772
C18	C20	1.363612
C18	H29	1.079904
C19	C20	1.411143
C19	H31	1.079577
C20	H32	1.080998
C23	C25	1.385202
C24	C25	1.390590
C25	H34	1.078999
C26	H37	1.090930
C26	H35	1.090834
C26	H36	1.086229
C27	H38	1.090315
C27	H40	1.090243
C27	H39	1.086637

Total SCF energy

	Value	Units
Total Energy	-2104.50256983	Eh
Nuclear Repulsion	2951.54258759	Eh
Electronic Energy	-5056.04515742	Eh
One Electron Energy	-8756.62583361	Eh
Two Electron Energy	3700.58067619	Eh
Potential Energy	-4202.61638859	Eh
Kinetic Energy	2098.11381876	Eh
Virial Ratio	2.00304500
Dispersion correction	-0.022051471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.60700	11.73949	-0.86751
y	-11.25923	9.71755	-1.54168
z	5.81514	-5.70803	0.10711
μ [Debye]			4.50467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50256983	Eh
Final Single Point Energy	-2104.5246213
Nuclear Repulsion	2951.54258759	Eh
Dispersion correction	-0.022051471	Eh

Report data

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