imazosulfuron_CONF188_gas

Title:	imazosulfuron_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427231
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_CONF188_gas
Cl	0.672436	-2.642145	-1.696573
S	1.121739	-1.328719	1.478121
O	0.422457	-2.589844	1.453094
O	1.840645	-0.887987	2.647614
O	1.270633	1.591495	0.926213
O	-5.087465	3.041221	-0.937813
O	-4.174559	-1.403451	0.052005
N	3.410250	-0.591955	0.062895
N	3.040235	-1.500952	-1.953799
N	-0.078825	-0.229737	1.099312
N	-0.924788	1.834394	0.455190
N	-3.003953	2.440439	-0.232914
N	-2.551308	0.183007	0.282026
C	2.195812	-1.247264	0.119889
C	3.884334	-0.786501	-1.220013
C	2.025676	-1.771233	-1.149836
C	4.096776	0.140485	0.983333
C	5.124102	-0.239173	-1.583380
C	5.295777	0.673740	0.633819
C	5.822923	0.482669	-0.661268
C	0.177798	1.086991	0.841092
C	-2.214942	1.456795	0.160739
C	-4.248940	2.103521	-0.536355
C	-3.800518	-0.142024	-0.035372
C	-4.724293	0.798917	-0.459616
C	-4.614944	4.375477	-1.038059
C	-3.220542	-2.377015	0.457260
H	3.645426	0.265150	1.951971
H	5.481327	-0.408025	-2.588510
H	-1.019639	-0.587739	0.903477
H	5.834690	1.253108	1.368332
H	6.779664	0.914406	-0.919800
H	-0.725484	2.811021	0.299115
H	-5.738761	0.537117	-0.717688
H	-4.283715	4.760975	-0.073494
H	-5.460592	4.959682	-1.390893
H	-3.792082	4.460833	-1.748226
H	-2.363923	-2.417519	-0.217157
H	-3.742691	-3.329011	0.427083
H	-2.863428	-2.200113	1.472656

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	1.699608
S2	C14	1.733511
S2	N10	1.671111
S2	O3	1.442241
S2	O4	1.441799
O5	C21	1.206672
O6	C26	1.419001
O6	C23	1.320445
O7	C27	1.422043
O7	C24	1.318613
N8	C15	1.381469
N8	C14	1.381136
N8	C17	1.361981
N9	C15	1.327172
N9	C16	1.322399
N10	C21	1.366128
N10	H30	1.025499
N11	C21	1.386805
N11	C22	1.376147
N11	H33	1.008901
N12	C23	1.324984
N12	C22	1.321006
N13	C24	1.329253
N13	C22	1.323022
C14	C16	1.384085
C15	C18	1.403078
C17	C19	1.357985
C17	H28	1.075880
C18	C20	1.363707
C18	H29	1.080003
C19	C20	1.411255
C19	H31	1.079631
C20	H32	1.081013
C23	C25	1.390626
C24	C25	1.385176
C25	H34	1.079021
C26	H37	1.090287
C26	H35	1.090278
C26	H36	1.086696
C27	H38	1.090997
C27	H40	1.090804
C27	H39	1.086207

Total SCF energy

	Value	Units
Total Energy	-2104.50261462	Eh
Nuclear Repulsion	2950.47027760	Eh
Electronic Energy	-5054.97289222	Eh
One Electron Energy	-8754.48894257	Eh
Two Electron Energy	3699.51605035	Eh
Potential Energy	-4202.61457081	Eh
Kinetic Energy	2098.11195620	Eh
Virial Ratio	2.00304591
Dispersion correction	-0.022022306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.50038	9.01399	-0.48639
y	15.11037	-13.48381	1.62656
z	0.96936	-1.43949	-0.47012
μ [Debye]			4.47766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50261462	Eh
Final Single Point Energy	-2104.52463692
Nuclear Repulsion	2950.4702776	Eh
Dispersion correction	-0.022022306	Eh

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