metazosulfuron_CONF8_gas

Title:	metazosulfuron_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429978
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF8_gas
Cl	-3.737742	1.549023	-2.545832
S	-1.482078	-1.230055	1.660767
O	-1.880389	2.740200	-0.089940
O	0.816735	2.206095	0.032047
O	-2.105269	-2.410366	2.199022
O	-1.279174	-0.054565	2.476844
O	-0.625733	-3.051092	-0.529217
O	5.521714	-0.566259	-1.861278
O	3.514507	0.920067	2.052315
N	-3.409387	-1.439195	-0.326059
N	-3.977745	-0.760790	-1.307595
N	0.032518	-1.580123	1.078636
N	-0.101256	1.211123	-0.195225
N	1.482853	-2.250132	-0.604953
N	3.501155	-1.415310	-1.228858
N	2.486711	-0.657845	0.761538
C	-2.397359	-0.745683	0.231797
C	-2.301344	0.458347	-0.437944
C	-0.985093	3.749862	0.378416
C	-1.333403	1.530337	-0.227294
C	0.358833	3.503280	-0.278851
C	-3.327958	0.377133	-1.383427
C	-0.938451	3.744605	1.895128
C	-3.914064	-2.766249	-0.023127
C	0.224117	-2.346021	-0.042167
C	2.529895	-1.395142	-0.334160
C	4.520156	-0.600519	-0.999380
C	3.510664	0.160832	0.974013
C	4.590751	0.234026	0.109088
C	5.462773	-1.408921	-3.000196
C	2.415909	0.840589	2.949014
H	-1.397432	4.696221	0.021722
H	1.117607	4.194132	0.089650
H	0.275894	3.630105	-1.365580
H	-0.572571	2.798325	2.292813
H	-1.931130	3.916676	2.308653
H	-0.284759	4.540969	2.252992
H	-4.627715	-3.004836	-0.803997
H	-4.409834	-2.781629	0.943485
H	-3.103525	-3.486963	-0.028815
H	0.778736	-0.911063	1.310339
H	1.594247	-2.791930	-1.448794
H	5.426125	0.894303	0.283101
H	4.598262	-1.184846	-3.625611
H	5.427209	-2.463009	-2.723196
H	6.374561	-1.212117	-3.557853
H	2.649159	1.526832	3.758658
H	2.297103	-0.164174	3.357073
H	1.483483	1.146758	2.475069

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	C22	1.700716
S2	C17	1.764741
S2	O6	1.445313
S2	N12	1.659947
S2	O5	1.439173
O3	C20	1.334851
O3	C19	1.428401
O4	C21	1.410326
O4	N13	1.372709
O7	C25	1.206892
O8	C30	1.417987
O8	C27	1.321802
O9	C28	1.318783
O9	C31	1.420318
N10	C17	1.347725
N10	C24	1.451737
N10	N11	1.321619
N11	C22	1.312571
N12	C25	1.370952
N12	H41	1.028673
N13	C20	1.273229
N14	C25	1.382150
N14	C26	1.378635
N14	H42	1.008970
N15	C27	1.324729
N15	C26	1.320696
N16	C26	1.321373
N16	C28	1.328103
C17	C18	1.381108
C18	C22	1.398024
C18	C20	1.459605
C19	H32	1.092176
C19	C23	1.517438
C19	C21	1.516225
C21	H34	1.097244
C21	H33	1.090324
C23	H37	1.090677
C23	H35	1.089710
C23	H36	1.089047
C24	H38	1.084426
C24	H40	1.084636
C24	H39	1.086445
C27	C29	1.389298
C28	C29	1.385655
C29	H43	1.078933
C30	H46	1.086771
C30	H45	1.090456
C30	H44	1.090290
C31	H48	1.090952
C31	H47	1.086673
C31	H49	1.089854

Total SCF energy

	Value	Units
Total Energy	-2350.77800568	Eh
Nuclear Repulsion	3891.00875463	Eh
Electronic Energy	-6241.78676031	Eh
One Electron Energy	-10969.30696851	Eh
Two Electron Energy	4727.52020820	Eh
Potential Energy	-4694.24652124	Eh
Kinetic Energy	2343.46851556	Eh
Virial Ratio	2.00311909
Dispersion correction	-0.032149424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.82798	-18.23741	1.59057
y	7.04331	-5.73033	1.31299
z	8.31527	-8.66312	-0.34785
μ [Debye]			5.31647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77800568	Eh
Final Single Point Energy	-2350.8101551
Nuclear Repulsion	3891.00875463	Eh
Dispersion correction	-0.032149424	Eh

Report data

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