propyrisulfuron_CONF19_water

Title:	propyrisulfuron_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427859
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_CONF19_water
Cl	-5.174171	-0.308461	0.917320
S	-2.064332	-1.598718	-0.285532
O	-1.771737	-1.824651	-1.686019
O	-2.990565	-2.461142	0.406289
O	-1.285108	-0.980342	2.495847
O	3.078119	-1.593384	-1.968112
O	5.389749	-0.001198	1.725969
N	-1.841497	1.124588	-0.317569
N	-0.586360	1.102746	-0.739104
N	-3.793323	1.885212	0.425568
N	-0.572175	-1.633056	0.438497
N	0.926733	-0.884297	2.047841
N	1.992392	-1.280274	0.019465
N	3.152719	-0.442331	1.894988
C	-2.613585	0.026880	-0.041818
C	-0.014510	2.265954	-0.889417
C	1.398582	2.252787	-1.376672
C	-2.588127	2.228300	-0.015220
C	1.479731	2.156219	-2.901354
C	-0.692916	3.489043	-0.635854
C	-1.980246	3.479013	-0.197247
C	-3.804323	0.555767	0.418214
C	2.913116	2.002533	-3.380785
C	-0.376932	-1.155718	1.711842
C	2.069943	-0.872659	1.274571
C	3.110955	-1.227808	-0.698332
C	4.264461	-0.416423	1.172576
C	4.312142	-0.799676	-0.163279
C	1.822545	-1.919704	-2.559904
C	5.384814	0.407823	3.091980
H	1.907069	3.156574	-1.036793
H	1.921069	1.406588	-0.926435
H	1.028875	3.046974	-3.345582
H	0.883734	1.306162	-3.242870
H	-0.167834	4.421375	-0.786136
H	-2.530013	4.382860	0.021185
H	3.537922	2.833419	-3.049384
H	3.359372	1.081159	-3.001336
H	2.961514	1.966172	-4.469099
H	1.049810	-0.558386	2.997567
H	5.221724	-0.759576	-0.744080
H	1.376992	-2.802930	-2.102082
H	2.035792	-2.134060	-3.603017
H	1.124605	-1.082928	-2.507659
H	6.410636	0.685704	3.316640
H	5.080253	-0.401539	3.754349
H	4.737347	1.269273	3.251449
H	0.251539	-1.615011	-0.183462

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	1.694839
S2	C15	1.733102
S2	N11	1.658894
S2	O3	1.448455
S2	O4	1.442324
O5	C24	1.212520
O6	C29	1.425892
O6	C26	1.321766
O7	C30	1.425941
O7	C27	1.320957
N8	C15	1.370081
N8	C18	1.366401
N8	N9	1.324212
N9	C16	1.304860
N10	C22	1.329511
N10	C18	1.328345
N11	C24	1.373819
N11	H48	1.032310
N12	C25	1.380221
N12	C24	1.373356
N12	H40	1.011605
N13	C26	1.330101
N13	C25	1.321913
N14	C27	1.326092
N14	C25	1.320039
C15	C22	1.381741
C16	C17	1.494798
C16	C20	1.421434
C17	C19	1.529891
C17	H32	1.091677
C17	H31	1.091287
C18	C21	1.402475
C19	C23	1.519232
C19	H34	1.092906
C19	H33	1.092728
C20	C21	1.360035
C20	H35	1.080527
C21	H36	1.080229
C23	H38	1.091813
C23	H37	1.091137
C23	H39	1.089996
C26	C28	1.382906
C27	C28	1.390563
C28	H41	1.079943
C29	H44	1.090891
C29	H42	1.090049
C29	H43	1.086051
C30	H47	1.089376
C30	H46	1.089292
C30	H45	1.086278

Solvation input


CPCM Dielectric	-0.05348137Eh
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	-2238.49894139	Eh
Nuclear Repulsion	3603.21261450	Eh
Electronic Energy	-5841.71155589	Eh
One Electron Energy	-10237.67917057	Eh
Two Electron Energy	4395.96761468	Eh
Potential Energy	-4469.94339885	Eh
Kinetic Energy	2231.44445746	Eh
Virial Ratio	2.00316140
Dispersion correction	-0.031007965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.88273	-39.89207	4.99066
y	15.81897	-12.17843	3.64054
z	-16.34368	15.58078	-0.76290
μ [Debye]			15.82098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49894139	Eh
Final Single Point Energy	-2238.52994936
CPCM Dielectric	-0.05348137	Eh
Nuclear Repulsion	3603.2126145	Eh
Dispersion correction	-0.031007965	Eh

Report data

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