propyrisulfuron_CONF43_water

Title:	propyrisulfuron_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427842
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF43_water
Cl	-5.041439	-0.141759	1.331922
S	-2.076519	-1.617449	-0.018346
O	-1.896978	-2.028112	-1.395722
O	-2.941563	-2.371470	0.855773
O	-1.078470	-0.745796	2.627344
O	2.924598	-1.920425	-2.047106
O	5.534265	-0.010638	1.283098
N	-1.902933	1.065033	-0.509925
N	-0.706159	0.974632	-1.071586
N	-3.780549	1.933760	0.303641
N	-0.533233	-1.572329	0.580987
N	1.100604	-0.786521	2.030275
N	2.004541	-1.398479	-0.021357
N	3.319061	-0.418961	1.675291
C	-2.611127	0.028820	0.041626
C	-0.190165	2.095141	-1.497811
C	1.194978	2.024528	-2.057050
C	-2.642342	2.199052	-0.327531
C	2.267095	2.261445	-0.986428
C	-0.877227	3.337435	-1.399536
C	-2.102285	3.398733	-0.813497
C	-3.757816	0.624293	0.532419
C	2.256269	3.653185	-0.374748
C	-0.234366	-1.018854	1.800861
C	2.184691	-0.878280	1.180549
C	3.062831	-1.434777	-0.825313
C	4.367732	-0.469503	0.864365
C	4.306489	-0.977552	-0.428312
C	1.633578	-2.349827	-2.476929
C	5.625464	0.576094	2.579907
H	1.348395	1.042697	-2.507021
H	1.302947	2.764777	-2.852437
H	3.239581	2.072064	-1.444671
H	2.149252	1.518134	-0.194958
H	-0.411303	4.228133	-1.796014
H	-2.655542	4.320817	-0.711354
H	1.346546	3.848345	0.194982
H	3.094281	3.774049	0.312279
H	2.343645	4.427114	-1.139302
H	1.300608	-0.386909	2.937816
H	5.166216	-1.002222	-1.081345
H	1.258960	-3.173947	-1.869769
H	1.764124	-2.695832	-3.498138
H	0.914309	-1.529881	-2.473617
H	6.659331	0.892295	2.684656
H	5.388351	-0.140009	3.365597
H	4.974698	1.444920	2.674167
H	0.246087	-1.654350	-0.090969

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	C22	1.695208
S2	C15	1.731936
S2	N11	1.656191
S2	O3	1.448463
S2	O4	1.442544
O5	C24	1.212496
O6	C29	1.426838
O6	C26	1.322021
O7	C30	1.426284
O7	C27	1.321625
N8	C15	1.370943
N8	C18	1.366013
N8	N9	1.325105
N9	C16	1.305166
N10	C22	1.329496
N10	C18	1.328259
N11	C24	1.372497
N11	H48	1.032275
N12	C25	1.380470
N12	C24	1.374320
N12	H40	1.011594
N13	C26	1.329526
N13	C25	1.321983
N14	C27	1.326600
N14	C25	1.320053
C15	C22	1.382158
C16	C17	1.495445
C16	C20	1.423027
C17	C19	1.533557
C17	H32	1.091910
C17	H31	1.090872
C18	C21	1.402519
C19	C23	1.520266
C19	H34	1.092164
C19	H33	1.091596
C20	C21	1.359399
C20	H35	1.080566
C21	H36	1.080169
C23	H39	1.091395
C23	H37	1.090998
C23	H38	1.090357
C26	C28	1.383239
C27	C28	1.390280
C28	H41	1.079903
C29	H44	1.090720
C29	H42	1.090026
C29	H43	1.086108
C30	H47	1.089605
C30	H46	1.089190
C30	H45	1.086203

Solvation input


CPCM Dielectric	-0.05362086Eh
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	-2238.49932134	Eh
Nuclear Repulsion	3612.76320337	Eh
Electronic Energy	-5851.26252470	Eh
One Electron Energy	-10256.80092864	Eh
Two Electron Energy	4405.53840393	Eh
Potential Energy	-4469.92929817	Eh
Kinetic Energy	2231.42997684	Eh
Virial Ratio	2.00316808
Dispersion correction	-0.031470364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.78287	-38.83940	4.94347
y	18.52499	-15.11491	3.41008
z	-10.55415	8.90717	-1.64697
μ [Debye]			15.82848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49932134	Eh
Final Single Point Energy	-2238.5307917
CPCM Dielectric	-0.05362086	Eh
Nuclear Repulsion	3612.76320337	Eh
Dispersion correction	-0.031470364	Eh

Report data

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