imazosulfuron_CONF191_water

Title:	imazosulfuron_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427196
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_CONF191_water
Cl	0.717086	1.169066	-2.357339
S	1.465715	1.492733	0.961412
O	2.183596	1.438775	2.216206
O	1.109471	2.775488	0.393653
O	0.918847	-1.273765	1.720988
O	-3.681053	2.283137	-0.596093
O	-5.563829	-1.941737	-0.203331
N	3.415878	-0.260494	-0.022001
N	2.848369	-0.387189	-2.189692
N	0.007893	0.708234	1.100174
N	-1.271189	-1.228666	1.164349
N	-2.466874	0.560347	0.288051
N	-3.414301	-1.590586	0.491660
C	2.323567	0.564002	-0.217026
C	3.699975	-0.809855	-1.253801
C	2.023461	0.429475	-1.558826
C	4.131875	-0.580767	1.092826
C	4.773599	-1.700068	-1.380336
C	5.170327	-1.448140	0.977829
C	5.502474	-2.015054	-0.269937
C	-0.048726	-0.637117	1.355726
C	-2.433990	-0.717931	0.623160
C	-3.600719	1.012967	-0.238748
C	-4.538796	-1.124434	-0.034773
C	-4.702251	0.198455	-0.429324
C	-2.545370	3.125461	-0.410997
C	-5.427963	-3.312116	0.168184
H	3.847638	-0.124025	2.024139
H	4.989801	-2.118189	-2.352610
H	-0.838251	1.147572	0.703578
H	5.734921	-1.695396	1.864149
H	6.333706	-2.701692	-0.342001
H	-1.295774	-2.215927	1.383698
H	-5.623536	0.564363	-0.857793
H	-1.692844	2.786597	-1.000442
H	-2.264987	3.200041	0.639717
H	-2.845678	4.107219	-0.765089
H	-4.637758	-3.805815	-0.396276
H	-6.380592	-3.775442	-0.072449
H	-5.234919	-3.423434	1.234453

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	1.700363
S2	C14	1.728342
S2	N10	1.661306
S2	O4	1.447315
S2	O3	1.446642
O5	C21	1.214469
O6	C26	1.426025
O6	C23	1.321923
O7	C27	1.426332
O7	C24	1.321775
N8	C14	1.382379
N8	C15	1.378347
N8	C17	1.363109
N9	C15	1.334081
N9	C16	1.321138
N10	C21	1.370577
N10	H30	1.032602
N11	C22	1.380522
N11	C21	1.371485
N11	H33	1.011634
N12	C23	1.329657
N12	C22	1.321883
N13	C24	1.326242
N13	C22	1.319026
C14	C16	1.381517
C15	C18	1.400414
C17	C19	1.357919
C17	H28	1.075522
C18	C20	1.365086
C18	H29	1.080225
C19	C20	1.410189
C19	H31	1.079567
C20	H32	1.080561
C23	C25	1.383156
C24	C25	1.390116
C25	H34	1.079926
C26	H35	1.090447
C26	H36	1.090035
C26	H37	1.086009
C27	H38	1.089393
C27	H40	1.089306
C27	H39	1.086314

Solvation input


CPCM Dielectric	-0.04113514Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-2104.52495481	Eh
Nuclear Repulsion	2974.94668109	Eh
Electronic Energy	-5079.47163590	Eh
One Electron Energy	-8804.29167837	Eh
Two Electron Energy	3724.82004247	Eh
Potential Energy	-4202.58742673	Eh
Kinetic Energy	2098.06247191	Eh
Virial Ratio	2.00308021
Dispersion correction	-0.022615161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.95063	10.16900	-0.78163
y	-9.62577	7.47862	-2.14716
z	5.16672	-5.12765	0.03907
μ [Debye]			5.80887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52495481	Eh
Final Single Point Energy	-2104.54756997
CPCM Dielectric	-0.04113514	Eh
Nuclear Repulsion	2974.94668109	Eh
Dispersion correction	-0.022615161	Eh

Report data

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