imazosulfuron_CONF194_gas

Title:	imazosulfuron_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427225
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_CONF194_gas
Cl	1.172091	0.839935	2.858731
S	1.467385	1.693611	-0.489202
O	1.063269	2.782411	0.366200
O	2.127806	1.929683	-1.749057
O	0.942225	-0.918697	-1.817895
O	-3.716478	1.975928	1.220121
O	-5.638639	-1.892049	-0.487350
N	3.462325	-0.204588	-0.049613
N	3.211256	-0.671303	2.129278
N	0.037178	0.868024	-0.741828
N	-1.268547	-0.951220	-1.355425
N	-2.487703	0.552765	-0.071042
N	-3.452289	-1.420667	-0.930788
C	2.429250	0.579212	0.425792
C	3.907553	-0.939456	1.031689
C	2.320933	0.234964	1.762015
C	4.009654	-0.339823	-1.289423
C	4.975118	-1.833680	0.860411
C	5.041381	-1.206296	-1.458993
C	5.536915	-1.962263	-0.375431
C	-0.013920	-0.359951	-1.338773
C	-2.450293	-0.577763	-0.757078
C	-3.640394	0.866604	0.511467
C	-4.597948	-1.090820	-0.352381
C	-4.764809	0.065282	0.402430
C	-2.553140	2.782145	1.360329
C	-5.484567	-3.082425	-1.244143
H	3.587646	0.251751	-2.082656
H	5.313409	-2.394688	1.718859
H	-0.808407	1.210952	-0.272420
H	5.470759	-1.308021	-2.444259
H	6.359504	-2.646206	-0.530792
H	-1.296495	-1.843368	-1.825789
H	-5.701850	0.317285	0.874228
H	-1.731804	2.238828	1.829437
H	-2.845085	3.608909	2.001405
H	-2.214010	3.178201	0.402156
H	-6.452491	-3.575351	-1.214219
H	-4.728196	-3.739819	-0.814739
H	-5.215209	-2.871683	-2.279327

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	1.699592
S2	C14	1.733287
S2	N10	1.670600
S2	O3	1.442397
S2	O4	1.441916
O5	C21	1.206635
O6	C26	1.422322
O6	C23	1.318552
O7	C27	1.418968
O7	C24	1.320311
N8	C14	1.381158
N8	C15	1.381113
N8	C17	1.361979
N9	C15	1.327191
N9	C16	1.322451
N10	C21	1.366337
N10	H30	1.026137
N11	C21	1.387071
N11	C22	1.376231
N11	H33	1.008936
N12	C23	1.329101
N12	C22	1.322928
N13	C24	1.325099
N13	C22	1.320855
C14	C16	1.384099
C15	C18	1.403092
C17	C19	1.357936
C17	H28	1.075764
C18	C20	1.363618
C18	H29	1.079863
C19	C20	1.411080
C19	H31	1.079566
C20	H32	1.081003
C23	C25	1.385033
C24	C25	1.390739
C25	H34	1.078955
C26	H37	1.090855
C26	H35	1.090802
C26	H36	1.086163
C27	H39	1.090253
C27	H40	1.090216
C27	H38	1.086622

Total SCF energy

	Value	Units
Total Energy	-2104.50254658	Eh
Nuclear Repulsion	2953.32009502	Eh
Electronic Energy	-5057.82264160	Eh
One Electron Energy	-8760.18658974	Eh
Two Electron Energy	3702.36394814	Eh
Potential Energy	-4202.62005908	Eh
Kinetic Energy	2098.11751250	Eh
Virial Ratio	2.00304322
Dispersion correction	-0.022096805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.49867	11.63789	-0.86077
y	-9.04016	7.60033	-1.43982
z	-8.79039	8.23618	-0.55421
μ [Debye]			4.49055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50254658	Eh
Final Single Point Energy	-2104.52464338
Nuclear Repulsion	2953.32009502	Eh
Dispersion correction	-0.022096805	Eh

Report data

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