propyrisulfuron_CONF50_water

Title:	propyrisulfuron_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427838
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_CONF50_water
Cl	-4.764261	-0.845244	-1.789902
S	-2.067295	-1.279567	0.522641
O	-2.766223	-2.409813	-0.040913
O	-1.992516	-1.118882	1.960263
O	-0.916388	-1.244123	-2.185227
O	2.933181	-1.234678	2.778994
O	5.743161	-0.849649	-0.893839
N	-2.244514	1.396150	0.033859
N	-1.207493	1.690057	0.802871
N	-3.938958	1.625478	-1.387205
N	-0.482398	-1.271891	0.042048
N	1.238684	-1.172819	-1.511174
N	2.061552	-1.213526	0.663917
N	3.484637	-1.008308	-1.208559
C	-2.732605	0.138054	-0.206529
C	-0.888884	2.952970	0.872009
C	0.267905	3.321384	1.752299
C	-3.000652	2.266333	-0.697746
C	1.434969	2.340227	1.722063
C	-1.612308	3.960165	0.174440
C	-2.669987	3.626505	-0.611663
C	-3.769237	0.339364	-1.098695
C	2.128427	2.274436	0.370319
C	-0.112975	-1.236753	-1.276391
C	2.302112	-1.126875	-0.633761
C	3.116547	-1.159772	1.471637
C	4.526730	-0.962529	-0.390090
C	4.408739	-1.030421	0.993670
C	1.613376	-1.410591	3.288826
C	5.904469	-0.774843	-2.309114
H	0.614675	4.317139	1.468755
H	-0.109585	3.415240	2.775376
H	1.087917	1.346653	2.011975
H	2.151141	2.649383	2.486169
H	-1.304305	4.991007	0.274860
H	-3.241241	4.358261	-1.164197
H	1.477994	1.867105	-0.405752
H	2.448118	3.266030	0.043689
H	3.021098	1.648980	0.417951
H	1.487654	-1.121809	-2.490312
H	5.266312	-0.992519	1.649169
H	1.721962	-1.476969	4.367453
H	1.156757	-2.329337	2.921415
H	0.971973	-0.560028	3.055867
H	5.522813	-1.665824	-2.806222
H	6.975251	-0.703557	-2.477287
H	5.417145	0.107150	-2.723085
H	0.259407	-1.213746	0.753793

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	1.694443
S2	C15	1.727419
S2	N11	1.656178
S2	O4	1.448506
S2	O3	1.443451
O5	C24	1.213058
O6	C29	1.425749
O6	C26	1.322277
O7	C30	1.426401
O7	C27	1.321442
N8	C15	1.370702
N8	C18	1.365360
N8	N9	1.324075
N9	C16	1.304316
N10	C18	1.329085
N10	C22	1.328959
N11	C24	1.369668
N11	H48	1.029678
N12	C25	1.379436
N12	C24	1.373387
N12	H40	1.011583
N13	C26	1.329780
N13	C25	1.322628
N14	C27	1.325875
N14	C25	1.320158
C15	C22	1.382422
C16	C17	1.499600
C16	C20	1.422809
C17	C19	1.524999
C17	H32	1.094529
C17	H31	1.091868
C18	C21	1.402433
C19	C23	1.520666
C19	H34	1.091942
C19	H33	1.091643
C20	C21	1.359401
C20	H35	1.080549
C21	H36	1.080320
C23	H38	1.091855
C23	H37	1.091452
C23	H39	1.091020
C26	C28	1.383815
C27	C28	1.390440
C28	H41	1.080068
C29	H44	1.090470
C29	H43	1.089764
C29	H42	1.086109
C30	H47	1.089389
C30	H45	1.089323
C30	H46	1.086249

Solvation input


CPCM Dielectric	-0.05315109Eh
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	-2238.49925817	Eh
Nuclear Repulsion	3591.99741554	Eh
Electronic Energy	-5830.49667370	Eh
One Electron Energy	-10215.96225617	Eh
Two Electron Energy	4385.46558247	Eh
Potential Energy	-4469.92834863	Eh
Kinetic Energy	2231.42909046	Eh
Virial Ratio	2.00316845
Dispersion correction	-0.031161387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.49603	-36.21900	4.27704
y	17.85496	-14.14065	3.71430
z	12.11301	-11.26933	0.84368
μ [Debye]			14.55739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49925817	Eh
Final Single Point Energy	-2238.53041955
CPCM Dielectric	-0.05315109	Eh
Nuclear Repulsion	3591.99741554	Eh
Dispersion correction	-0.031161387	Eh

Report data

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