propyrisulfuron_CONF40_water

Title:	propyrisulfuron_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427845
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_CONF40_water
Cl	-4.881905	-0.238420	-1.778695
S	-2.084692	-1.617549	-0.020479
O	-2.872400	-2.438430	-0.906394
O	-2.027596	-1.921996	1.394252
O	-0.858259	-0.951952	-2.629651
O	2.716068	-1.716618	2.456314
O	5.623687	-0.116618	-0.790072
N	-1.943671	1.090591	0.293602
N	-0.812323	1.037234	0.981067
N	-3.713154	1.904176	-0.778143
N	-0.494194	-1.610042	-0.484310
N	1.260791	-0.935118	-1.845306
N	1.979765	-1.368770	0.321346
N	3.443762	-0.540996	-1.332607
C	-2.603152	0.019212	-0.250666
C	-0.328624	2.184078	1.373743
C	0.991634	2.147407	2.075141
C	-2.645146	2.211282	-0.050676
C	2.169240	2.307494	1.105653
C	-0.986704	3.418456	1.113022
C	-2.143436	3.441379	0.399002
C	-3.683056	0.580977	-0.904957
C	2.242187	3.659330	0.414439
C	-0.089684	-1.154499	-1.713860
C	2.267082	-0.954471	-0.900584
C	2.964756	-1.339780	1.213810
C	4.419694	-0.528977	-0.434085
C	4.243239	-0.924990	0.887052
C	1.390438	-2.112944	2.804588
C	5.836188	0.338487	-2.124837
H	1.025884	2.939150	2.826103
H	1.088249	1.197718	2.603029
H	2.119227	1.517775	0.352957
H	3.087886	2.136909	1.670106
H	-0.554597	4.334202	1.490191
H	-2.671843	4.355581	0.171317
H	2.276002	4.476364	1.137246
H	3.140904	3.726097	-0.199177
H	1.391507	3.833345	-0.246121
H	1.540246	-0.610797	-2.761844
H	5.045363	-0.899713	1.609664
H	0.675981	-1.300577	2.664801
H	1.427870	-2.368221	3.859585
H	1.069704	-2.988589	2.240374
H	5.216128	1.203438	-2.358376
H	5.648806	-0.448264	-2.854405
H	6.882344	0.627050	-2.171330
H	0.224421	-1.636102	0.256556

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	1.694718
S2	C15	1.732274
S2	N11	1.656768
S2	O4	1.448244
S2	O3	1.441934
O5	C24	1.212603
O6	C29	1.426767
O6	C26	1.321994
O7	C30	1.426140
O7	C27	1.321501
N8	C15	1.370765
N8	C18	1.366215
N8	N9	1.324916
N9	C16	1.305148
N10	C22	1.329603
N10	C18	1.328218
N11	C24	1.372203
N11	H48	1.032458
N12	C25	1.380397
N12	C24	1.374478
N12	H40	1.011593
N13	C26	1.329489
N13	C25	1.321858
N14	C27	1.326623
N14	C25	1.319917
C15	C22	1.381980
C16	C17	1.495455
C16	C20	1.422931
C17	C19	1.533718
C17	H31	1.091776
C17	H32	1.090830
C18	C21	1.402520
C19	C23	1.520052
C19	H33	1.092112
C19	H34	1.091612
C20	C21	1.359551
C20	H35	1.080539
C21	H36	1.080194
C23	H37	1.091393
C23	H39	1.090998
C23	H38	1.090264
C26	C28	1.383235
C27	C28	1.390455
C28	H41	1.079912
C29	H42	1.090839
C29	H44	1.089937
C29	H43	1.086088
C30	H45	1.089566
C30	H46	1.089201
C30	H47	1.086219

Solvation input


CPCM Dielectric	-0.05361951Eh
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	-2238.49934569	Eh
Nuclear Repulsion	3613.93087008	Eh
Electronic Energy	-5852.43021577	Eh
One Electron Energy	-10259.14064923	Eh
Two Electron Energy	4406.71043346	Eh
Potential Energy	-4469.93398627	Eh
Kinetic Energy	2231.43464058	Eh
Virial Ratio	2.00316599
Dispersion correction	-0.031523495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.71981	-37.93276	4.78706
y	19.13398	-15.62990	3.50408
z	13.41354	-11.57787	1.83567
μ [Debye]			15.78458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49934569	Eh
Final Single Point Energy	-2238.53086918
CPCM Dielectric	-0.05361951	Eh
Nuclear Repulsion	3613.93087008	Eh
Dispersion correction	-0.031523495	Eh

Report data

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