imazosulfuron_CONF197_water

Title:	imazosulfuron_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427192
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_CONF197_water
Cl	3.323684	1.662923	-2.717820
S	0.826966	-0.614162	-1.681370
O	0.700690	0.144793	-2.903157
O	0.541812	-2.038179	-1.679690
O	0.660767	2.078452	-0.479950
O	-5.459444	1.848843	2.443102
O	-3.979082	-2.035989	0.377849
N	2.922037	-0.973386	0.058658
N	4.451169	0.500799	-0.648283
N	-0.200655	-0.023675	-0.512846
N	-1.299304	1.707820	0.580052
N	-3.365796	1.779724	1.527099
N	-2.615374	-0.204934	0.494350
C	2.401269	-0.332579	-1.051568
C	4.171706	-0.433205	0.259971
C	3.382758	0.566846	-1.427000
C	2.411048	-1.939744	0.872935
C	4.956885	-0.893994	1.323946
C	3.162486	-2.385112	1.912681
C	4.452193	-1.862420	2.143276
C	-0.222679	1.306893	-0.173546
C	-2.476125	1.052470	0.877897
C	-4.517984	1.181945	1.797356
C	-3.780965	-0.786417	0.761312
C	-4.799706	-0.127800	1.426418
C	-5.209681	3.196129	2.838248
C	-2.942933	-2.714212	-0.329361
H	1.427660	-2.322986	0.657525
H	5.938583	-0.467520	1.468437
H	-1.041254	-0.576673	-0.280876
H	2.753722	-3.149774	2.555451
H	5.038709	-2.232432	2.971841
H	-1.263392	2.676049	0.869968
H	-5.747158	-0.598289	1.642626
H	-5.017904	3.839233	1.980285
H	-4.374448	3.263402	3.534299
H	-6.116582	3.527111	3.336378
H	-3.341473	-3.697538	-0.561948
H	-2.049271	-2.832744	0.283688
H	-2.692755	-2.207998	-1.261838

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	1.694429
S2	C14	1.718828
S2	N10	1.664370
S2	O4	1.452288
S2	O3	1.443857
O5	C21	1.212297
O6	C26	1.426079
O6	C23	1.322153
O7	C27	1.426092
O7	C24	1.322015
N8	C14	1.383631
N8	C15	1.376225
N8	C17	1.363086
N9	C15	1.332437
N9	C16	1.323731
N10	C21	1.373325
N10	H30	1.032581
N11	C22	1.379530
N11	C21	1.373963
N11	H33	1.011340
N12	C23	1.325864
N12	C22	1.319802
N13	C24	1.329659
N13	C22	1.321954
C14	C16	1.383197
C15	C18	1.400313
C17	C19	1.357970
C17	H28	1.077185
C18	C20	1.365234
C18	H29	1.080041
C19	C20	1.410576
C19	H31	1.079328
C20	H32	1.080477
C23	C25	1.390106
C24	C25	1.383465
C25	H34	1.079709
C26	H36	1.089324
C26	H35	1.089248
C26	H37	1.086348
C27	H39	1.090188
C27	H40	1.090117
C27	H38	1.086214

Solvation input


CPCM Dielectric	-0.04887810Eh
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	-2104.52414343	Eh
Nuclear Repulsion	2925.08970269	Eh
Electronic Energy	-5029.61384612	Eh
One Electron Energy	-8704.35712074	Eh
Two Electron Energy	3674.74327461	Eh
Potential Energy	-4202.58233361	Eh
Kinetic Energy	2098.05819018	Eh
Virial Ratio	2.00308188
Dispersion correction	-0.021368245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.52769	18.71366	-1.81403
y	-7.30168	5.70375	-1.59793
z	20.14553	-15.99253	4.15301
μ [Debye]			12.21428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52414343	Eh
Final Single Point Energy	-2104.54551167
CPCM Dielectric	-0.0488781	Eh
Nuclear Repulsion	2925.08970269	Eh
Dispersion correction	-0.021368245	Eh

Report data

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