metazosulfuron_CONF75_water

Title:	metazosulfuron_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429903
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_CONF75_water
Cl	-4.291361	2.022007	0.963677
S	-1.093955	-1.715396	-1.515631
O	-1.798183	2.543259	-1.090117
O	0.771785	2.195104	-0.165390
O	-0.715914	-0.815385	-2.585320
O	-1.541521	-3.055456	-1.815975
O	-0.815592	-2.804159	1.186863
O	5.124937	-0.356888	3.128089
O	3.935103	0.395176	-1.366691
N	-3.516869	-1.450516	-0.185241
N	-4.304102	-0.541562	0.364966
N	0.230374	-1.761771	-0.533965
N	-0.195910	1.240892	0.031165
N	1.254901	-1.975305	1.537296
N	3.227706	-1.134470	2.290155
N	2.590133	-0.795192	0.043811
C	-2.346284	-0.908354	-0.576613
C	-2.378733	0.436580	-0.261155
C	-0.897465	3.666595	-1.067884
C	-1.356342	1.462025	-0.449346
C	0.500752	3.111627	-1.217101
C	-3.636845	0.589058	0.322975
C	-1.113022	4.485903	0.185911
C	-4.004529	-2.815794	-0.297608
C	0.159256	-2.220101	0.755200
C	2.410210	-1.264489	1.270244
C	4.346111	-0.447968	2.060916
C	3.699217	-0.104684	-0.168487
C	4.646479	0.108230	0.827507
C	6.348065	0.363365	3.027392
C	2.994446	0.160988	-2.414888
H	-1.147141	4.256671	-1.949811
H	1.250529	3.897989	-1.142006
H	0.611538	2.615630	-2.187686
H	-0.479925	5.372537	0.152146
H	-0.871610	3.934215	1.094901
H	-2.147598	4.820825	0.253504
H	-3.289106	-3.514819	0.121152
H	-4.212137	-3.068710	-1.333474
H	-4.925516	-2.868837	0.271612
H	1.039801	-1.168587	-0.782408
H	1.176372	-2.326369	2.483590
H	5.545917	0.669474	0.624762
H	6.809140	0.314376	4.009756
H	6.175886	1.408894	2.767084
H	7.019421	-0.089192	2.295959
H	2.027571	0.612653	-2.194867
H	2.865997	-0.903534	-2.609815
H	3.414933	0.636864	-3.296271

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	1.700657
S2	N12	1.649141
S2	O6	1.444397
S2	O5	1.448161
S2	C17	1.761079
O3	C20	1.332245
O3	C19	1.440025
O4	C21	1.421116
O4	N13	1.373167
O7	C25	1.215642
O8	C27	1.324282
O8	C30	1.423006
O9	C31	1.427724
O9	C28	1.319544
N10	N11	1.322369
N10	C24	1.454105
N10	C17	1.348103
N11	C22	1.313506
N12	H41	1.033810
N12	C25	1.370062
N13	C20	1.275301
N14	H42	1.012366
N14	C26	1.382503
N14	C25	1.368224
N15	C27	1.332166
N15	C26	1.313554
N16	C26	1.325424
N16	C28	1.323608
C17	C18	1.381816
C18	C20	1.460218
C18	C22	1.395458
C19	H32	1.090102
C19	C23	1.513186
C19	C21	1.511710
C21	H33	1.089114
C21	H34	1.095592
C23	H35	1.089987
C23	H37	1.089536
C23	H36	1.090368
C24	H39	1.086318
C24	H38	1.084355
C24	H40	1.083994
C27	C29	1.385956
C28	C29	1.390914
C29	H43	1.079393
C30	H45	1.091117
C30	H44	1.086291
C30	H46	1.091110
C31	H47	1.089614
C31	H49	1.086326
C31	H48	1.089818

Solvation input


CPCM Dielectric	-0.05454353Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2350.80515379	Eh
Nuclear Repulsion	3859.50365653	Eh
Electronic Energy	-6210.30881032	Eh
One Electron Energy	-10907.38557430	Eh
Two Electron Energy	4697.07676398	Eh
Potential Energy	-4694.16537589	Eh
Kinetic Energy	2343.36022211	Eh
Virial Ratio	2.00317703
Dispersion correction	-0.031577410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.91716	-21.72745	3.18970
y	11.27613	-8.45941	2.81672
z	-3.08095	2.41751	-0.66344
μ [Debye]			10.94694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80515379	Eh
Final Single Point Energy	-2350.8367312
CPCM Dielectric	-0.05454353	Eh
Nuclear Repulsion	3859.50365653	Eh
Dispersion correction	-0.031577410	Eh

Report data

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