halosulfuron_CONF4_gas

Title:	halosulfuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426691
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF4_gas
Cl	4.503002	2.323964	0.365914
S	1.000670	-1.575092	-1.496284
O	1.407369	-2.955788	-1.524371
O	0.601735	-0.891964	-2.700210
O	1.979046	2.924257	-1.186568
O	0.247710	1.522010	-1.031060
O	0.768687	-2.249629	1.379179
O	-5.255945	0.393926	3.009688
O	-3.957697	0.810750	-1.427672
N	3.436051	-1.194506	-0.250319
N	-0.269648	-1.378853	-0.449847
N	4.287916	-0.269423	0.163863
N	-1.296010	-1.377086	1.632716
N	-3.273560	-0.497849	2.319478
N	-2.617750	-0.284067	0.062417
C	2.308795	-0.650409	-0.737326
C	2.439030	0.728221	-0.640729
C	3.710910	0.884706	-0.067550
C	3.823453	-2.587017	-0.094050
C	1.429843	1.739373	-0.976027
C	-0.187985	-1.712870	0.876286
C	-2.444403	-0.687832	1.308794
C	-4.385611	0.166963	2.042062
C	-3.736685	0.383952	-0.201223
C	1.096003	4.001896	-1.467214
C	-4.687154	0.646359	0.773062
C	-4.954730	-0.073310	4.314856
C	-2.975677	0.569397	-2.429777
H	-1.052194	-0.783839	-0.747626
H	3.072390	-3.124107	0.474869
H	3.959249	-3.063107	-1.060330
H	4.764047	-2.577229	0.444958
H	-1.221768	-1.635504	2.605218
H	0.389365	4.165105	-0.653129
H	1.726187	4.878899	-1.582430
H	0.537839	3.830635	-2.387769
H	-5.596095	1.187658	0.560807
H	-4.041906	0.377543	4.705112
H	-4.846084	-1.157701	4.342568
H	-5.797747	0.222372	4.933516
H	-3.380061	0.999031	-3.342038
H	-2.807986	-0.497429	-2.584174
H	-2.027297	1.050155	-2.191811

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	C18	1.699048
S2	C16	1.772638
S2	N11	1.657482
S2	O4	1.440573
S2	O3	1.439623
O5	C25	1.421208
O5	C20	1.322838
O6	C20	1.203210
O7	C21	1.206745
O8	C27	1.418627
O8	C23	1.321096
O9	C28	1.423667
O9	C24	1.317262
N10	C19	1.453818
N10	C16	1.343102
N10	N12	1.324009
N11	C21	1.369987
N11	H29	1.027177
N12	C18	1.310916
N13	C21	1.382988
N13	C22	1.377971
N13	H33	1.008986
N14	C23	1.324988
N14	C22	1.321014
N15	C24	1.329575
N15	C22	1.321564
C16	C17	1.388133
C17	C20	1.467417
C17	C18	1.403816
C19	H31	1.085725
C19	H30	1.084541
C19	H32	1.084132
C23	C26	1.389644
C24	C26	1.386175
C25	H34	1.090279
C25	H36	1.090091
C25	H35	1.086067
C26	H37	1.078995
C27	H38	1.090328
C27	H39	1.090172
C27	H40	1.086667
C28	H42	1.090906
C28	H43	1.089578
C28	H41	1.086431

Total SCF energy

	Value	Units
Total Energy	-2218.06544126	Eh
Nuclear Repulsion	3246.73785541	Eh
Electronic Energy	-5464.80329667	Eh
One Electron Energy	-9503.99555514	Eh
Two Electron Energy	4039.19225847	Eh
Potential Energy	-4429.36301685	Eh
Kinetic Energy	2211.29757560	Eh
Virial Ratio	2.00306059
Dispersion correction	-0.024881434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.70673	20.36653	-1.34020
y	0.53870	0.43264	0.97134
z	2.99670	-2.19819	0.79851
μ [Debye]			4.67114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.06544126	Eh
Final Single Point Energy	-2218.09032269
Nuclear Repulsion	3246.73785541	Eh
Dispersion correction	-0.024881434	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License