imazosulfuron_CONF184_gas

Title:	imazosulfuron_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427235
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_CONF184_gas
Cl	1.170506	1.752875	-2.401691
S	1.443679	1.416552	1.040256
O	2.100986	1.212061	2.307387
O	1.047631	2.731375	0.598461
O	0.897669	-1.484957	1.432992
O	-5.683274	-1.923678	-0.152945
O	-3.727694	2.272290	-0.524626
N	3.431812	-0.234353	-0.007640
N	3.198434	0.072742	-2.216414
N	0.008906	0.562796	1.000655
N	-1.310159	-1.347782	0.976230
N	-3.495108	-1.637136	0.420325
N	-2.512771	0.500274	0.242160
C	2.404063	0.669821	-0.193945
C	3.884691	-0.557654	-1.271266
C	2.306930	0.803418	-1.568270
C	3.968048	-0.787907	1.115394
C	4.948768	-1.461840	-1.408266
C	4.996317	-1.665398	0.986164
C	5.499636	-2.007845	-0.286765
C	-0.052304	-0.793115	1.159574
C	-2.486658	-0.790967	0.528637
C	-4.636216	-1.129965	-0.022851
C	-3.661197	0.993545	-0.210057
C	-4.791798	0.208753	-0.365891
C	-5.540398	-3.294833	0.183429
C	-2.560281	3.073848	-0.393297
H	3.540092	-0.500764	2.059546
H	5.293207	-1.697204	-2.404229
H	-0.830415	1.045255	0.661472
H	5.416869	-2.100043	1.880381
H	6.319296	-2.707831	-0.368692
H	-1.345602	-2.344101	1.131172
H	-5.725385	0.606738	-0.732228
H	-6.512063	-3.744328	-0.002250
H	-5.271811	-3.428434	1.231562
H	-4.788342	-3.786522	-0.434054
H	-1.739813	2.707820	-1.012080
H	-2.222571	3.135434	0.642133
H	-2.846447	4.065554	-0.731611

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	1.699270
S2	C14	1.732973
S2	N10	1.670042
S2	O4	1.442497
S2	O3	1.442044
O5	C21	1.206587
O6	C26	1.419023
O6	C23	1.320316
O7	C27	1.422180
O7	C24	1.318546
N8	C14	1.381488
N8	C15	1.380715
N8	C17	1.362049
N9	C15	1.327273
N9	C16	1.322406
N10	C21	1.366564
N10	H30	1.025803
N11	C21	1.386892
N11	C22	1.376420
N11	H33	1.008918
N12	C23	1.325049
N12	C22	1.320873
N13	C24	1.329172
N13	C22	1.322896
C14	C16	1.384215
C15	C18	1.403061
C17	C19	1.357950
C17	H28	1.075649
C18	C20	1.363577
C18	H29	1.079804
C19	C20	1.411010
C19	H31	1.079539
C20	H32	1.080988
C23	C25	1.390701
C24	C25	1.385078
C25	H34	1.078972
C26	H37	1.090244
C26	H36	1.090216
C26	H35	1.086580
C27	H38	1.090888
C27	H39	1.090851
C27	H40	1.086199

Total SCF energy

	Value	Units
Total Energy	-2104.50254891	Eh
Nuclear Repulsion	2952.41384202	Eh
Electronic Energy	-5056.91639093	Eh
One Electron Energy	-8758.36721486	Eh
Two Electron Energy	3701.45082393	Eh
Potential Energy	-4202.62150496	Eh
Kinetic Energy	2098.11895606	Eh
Virial Ratio	2.00304253
Dispersion correction	-0.022076316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.62177	11.74738	-0.87439
y	-11.45875	9.91354	-1.54521
z	5.22316	-5.19013	0.03303
μ [Debye]			4.51363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.50254891	Eh
Final Single Point Energy	-2104.52462522
Nuclear Repulsion	2952.41384202	Eh
Dispersion correction	-0.022076316	Eh

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