iodosulfuron_CONF166_gas

Title:	iodosulfuron_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428338
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14IN5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
iodosulfuron_CONF166_gas
I	4.358751	-0.931406	-2.059743
S	0.364996	1.521496	1.205085
O	0.038997	1.403650	2.608250
O	1.155641	2.615936	0.706941
O	0.076667	-1.962207	3.368767
O	-1.448138	-1.093760	1.982471
O	-0.310160	1.575803	-1.705296
O	-6.963661	0.336340	-1.559121
N	-1.111761	1.499112	0.429267
N	-2.531463	1.335243	-1.409942
N	-3.709168	0.997492	0.563216
N	-4.750491	0.847191	-1.538956
N	-5.982622	0.439145	0.433861
C	1.145392	0.001440	0.689331
C	0.832935	-1.210926	1.301755
C	2.150388	0.095372	-0.259595
C	1.569808	-2.333487	0.950261
C	2.849795	-1.048717	-0.612680
C	2.568798	-2.262421	-0.007869
C	-0.313852	-1.381026	2.247135
C	-1.227996	1.481735	-0.933274
C	-3.696739	1.054340	-0.756615
C	-4.879065	0.667687	1.113936
C	-5.858744	0.553046	-0.886364
C	-0.927764	-2.198187	4.350004
C	-4.908765	0.555986	2.598352
C	-6.922059	0.418634	-2.975816
H	2.378806	1.052239	-0.706102
H	-1.944695	1.271935	0.988798
H	1.360762	-3.284794	1.420543
H	3.121397	-3.153798	-0.269904
H	-2.595838	1.339742	-2.417333
H	-1.381032	-1.263117	4.678218
H	-0.420491	-2.669435	5.186633
H	-4.724018	1.532198	3.048819
H	-5.869678	0.183477	2.940064
H	-4.109019	-0.104785	2.932868
H	-6.625882	1.411618	-3.314303
H	-6.235789	-0.313865	-3.401330
H	-7.933564	0.206555	-3.310432
H	-1.708610	-2.860132	3.975132

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
I1	C18	2.093968
S2	C14	1.784822
S2	N9	1.668294
S2	O3	1.445349
S2	O4	1.439120
O5	C25	1.423866
O5	C20	1.322246
O6	C20	1.199656
O7	C21	1.203034
O8	C27	1.419693
O8	C24	1.311642
N9	C21	1.367600
N9	H29	1.028816
N10	C21	1.395600
N10	C22	1.365141
N10	H32	1.009456
N11	C23	1.334437
N11	C22	1.321113
N12	C22	1.328669
N12	C24	1.319326
N13	C24	1.330907
N13	C23	1.316272
C14	C15	1.393745
C14	C16	1.385388
C15	C20	1.495927
C15	C17	1.388046
C16	C18	1.386643
C16	H28	1.080341
C17	C19	1.386017
C17	H30	1.081596
C18	C19	1.384858
C19	H31	1.081009
C23	C26	1.488909
C25	H41	1.090147
C25	H33	1.089740
C25	H34	1.085978
C26	H35	1.090890
C26	H37	1.090006
C26	H36	1.085764
C27	H39	1.090222
C27	H38	1.090097
C27	H40	1.086318

Total SCF energy

	Value	Units
Total Energy	-1963.16345597	Eh
Nuclear Repulsion	3067.03658086	Eh
Electronic Energy	-5030.20003683	Eh
One Electron Energy	-8900.93550298	Eh
Two Electron Energy	3870.73546615	Eh
Potential Energy	-3736.27864199	Eh
Kinetic Energy	1773.11518603	Eh
Virial Ratio	2.10718326
Dispersion correction	-0.022647589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-357.45144	356.25382	-1.19762
y	58.34629	-60.19941	-1.85311
z	153.02241	-153.14720	-0.12479
μ [Debye]			5.61726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16345597	Eh
Final Single Point Energy	-1963.18610355
Nuclear Repulsion	3067.03658086	Eh
Dispersion correction	-0.022647589	Eh

Report data

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