propyrisulfuron_CONF52_water

Title:	propyrisulfuron_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427837
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_CONF52_water
Cl	-4.773010	-0.522083	1.593119
S	-1.871343	-1.285745	-0.351399
O	-1.654441	-1.482132	-1.769953
O	-2.560457	-2.295500	0.418507
O	-1.008930	-0.505209	2.355615
O	3.313413	-1.943650	-1.961602
O	5.755495	-0.931299	1.852990
N	-2.283579	1.400512	-0.600424
N	-1.210160	1.584646	-1.354683
N	-4.105039	1.825039	0.600220
N	-0.349113	-1.032615	0.249584
N	1.204667	-0.667934	1.935094
N	2.238855	-1.326933	-0.039992
N	3.474204	-0.786881	1.896896
C	-2.692845	0.205506	-0.066695
C	-0.983624	2.810808	-1.732523
C	0.210167	3.064921	-2.601386
C	-3.162985	2.352290	-0.174510
C	1.326721	2.033633	-2.507750
C	-1.838960	3.891049	-1.371961
C	-2.931138	3.670881	-0.595139
C	-3.814771	0.530255	0.672932
C	2.024396	2.016757	-1.155764
C	-0.116492	-0.729287	1.564993
C	2.351746	-0.940352	1.219175
C	3.370409	-1.570690	-0.694052
C	4.593069	-1.049550	1.235632
C	4.611806	-1.449955	-0.095600
C	2.040333	-2.052052	-2.593200
C	5.778625	-0.536890	3.223513
H	-0.148522	3.132725	-3.633537
H	0.600325	4.057399	-2.362664
H	2.055511	2.266698	-3.286262
H	0.935826	1.042400	-2.744859
H	-1.601137	4.886217	-1.719844
H	-3.602502	4.460946	-0.291941
H	2.405319	3.007212	-0.900046
H	1.357137	1.702936	-0.352530
H	2.875814	1.335480	-1.163782
H	1.353057	-0.401804	2.899674
H	5.530536	-1.654207	-0.625172
H	2.243115	-2.363423	-3.613702
H	1.520746	-1.093258	-2.617473
H	1.412638	-2.802535	-2.112737
H	5.363123	0.460446	3.363301
H	6.827278	-0.528977	3.506948
H	5.242866	-1.244087	3.855529
H	0.464293	-1.207586	-0.357427

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	1.694810
S2	C15	1.726196
S2	N11	1.656031
S2	O3	1.448416
S2	O4	1.444728
O5	C24	1.213153
O6	C29	1.425272
O6	C26	1.322509
O7	C30	1.426333
O7	C27	1.321495
N8	C15	1.371278
N8	C18	1.364052
N8	N9	1.324779
N9	C16	1.302902
N10	C22	1.328912
N10	C18	1.328784
N11	C24	1.369825
N11	H48	1.029906
N12	C25	1.379327
N12	C24	1.373390
N12	H40	1.011563
N13	C26	1.329521
N13	C25	1.322003
N14	C27	1.325943
N14	C25	1.320141
C15	C22	1.382472
C16	C17	1.498210
C16	C20	1.424263
C17	C19	1.522831
C17	H31	1.094802
C17	H32	1.092806
C18	C21	1.403340
C19	C23	1.521480
C19	H34	1.091587
C19	H33	1.091575
C20	C21	1.358226
C20	H35	1.080714
C21	H36	1.080214
C23	H37	1.091556
C23	H39	1.090466
C23	H38	1.090368
C26	C28	1.383397
C27	C28	1.390271
C28	H41	1.079921
C29	H43	1.090801
C29	H44	1.089986
C29	H42	1.086046
C30	H45	1.089432
C30	H47	1.089316
C30	H46	1.086311

Solvation input


CPCM Dielectric	-0.05279563Eh
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	-2238.49807770	Eh
Nuclear Repulsion	3562.17473401	Eh
Electronic Energy	-5800.67281171	Eh
One Electron Energy	-10156.56154201	Eh
Two Electron Energy	4355.88873030	Eh
Potential Energy	-4469.93508976	Eh
Kinetic Energy	2231.43701205	Eh
Virial Ratio	2.00316436
Dispersion correction	-0.030020435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.80013	-35.72210	4.07803
y	14.69543	-11.22637	3.46906
z	-14.08069	12.67184	-1.40886
μ [Debye]			14.07191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.4980777	Eh
Final Single Point Energy	-2238.52809814
CPCM Dielectric	-0.05279563	Eh
Nuclear Repulsion	3562.17473401	Eh
Dispersion correction	-0.030020435	Eh

Report data

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