oryzalin_CONF5_water

Title:	oryzalin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378384
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18N4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
oryzalin_CONF5_water
S	-3.779337	0.101095	0.109297
O	-4.206908	1.350193	-0.500637
O	-4.253522	-1.175321	-0.402036
O	0.214562	-3.412704	0.190279
O	0.301940	3.457488	-0.098150
O	1.491934	-2.313984	1.504672
O	1.531450	2.422803	-1.503693
N	2.191164	-0.008699	-0.113387
N	0.644737	-2.379626	0.646856
N	0.696861	2.448432	-0.632597
N	-4.097693	0.176220	1.712102
C	2.989756	0.985970	0.595245
C	2.950173	-1.060293	-0.789410
C	0.836645	0.012081	-0.048140
C	3.841176	0.378619	1.704925
C	2.332342	-1.597994	-2.073433
C	0.044931	-1.134028	0.192760
C	0.074968	1.192268	-0.230246
C	-2.009164	0.061949	0.026639
C	-1.336294	-1.135111	0.177273
C	-1.300978	1.235744	-0.152192
C	4.614931	1.468294	2.431042
C	2.071728	-0.544770	-3.137948
H	2.332311	1.718137	1.064654
H	3.633450	1.519233	-0.110140
H	3.899990	-0.591862	-1.058161
H	3.209850	-1.885849	-0.121524
H	3.194868	-0.153016	2.406575
H	4.540015	-0.353250	1.294424
H	3.050408	-2.329335	-2.451656
H	1.417873	-2.166812	-1.893609
H	-1.873245	-2.058066	0.355227
H	-1.818198	2.174873	-0.297658
H	5.268875	2.013898	1.748529
H	3.942141	2.192243	2.894267
H	5.239689	1.047497	3.218665
H	1.239046	0.108914	-2.879401
H	2.951613	0.079467	-3.303732
H	1.821408	-1.020185	-4.086518
H	-4.540229	1.035488	2.016667
H	-4.521361	-0.657953	2.101126

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N11	1.635842
S1	O2	1.454332
S1	C19	1.772534
S1	O3	1.454493
O4	N9	1.208620
O5	N10	1.208218
O6	N9	1.207435
O7	N10	1.206650
N8	C13	1.462516
N8	C12	1.459204
N8	C14	1.356249
N9	C17	1.455158
N10	C18	1.458282
N11	H40	1.013380
N11	H41	1.013252
C12	C15	1.524854
C12	H25	1.093746
C12	H24	1.090251
C13	H27	1.093182
C13	C16	1.523008
C13	H26	1.092615
C14	C17	1.413651
C14	C18	1.416388
C15	C22	1.520965
C15	H29	1.092025
C15	H28	1.092091
C16	H30	1.092488
C16	C23	1.519998
C16	H31	1.091854
C17	C20	1.381312
C18	C21	1.378844
C19	C20	1.381448
C19	C21	1.382499
C20	H32	1.082511
C21	H33	1.081961
C22	H36	1.089836
C22	H35	1.091479
C22	H34	1.091398
C23	H38	1.091492
C23	H39	1.090167
C23	H37	1.089729

Solvation input


CPCM Dielectric	-0.04575384Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1536.59323025	Eh
Nuclear Repulsion	2334.13793468	Eh
Electronic Energy	-3870.73116493	Eh
One Electron Energy	-6742.76995480	Eh
Two Electron Energy	2872.03878987	Eh
Potential Energy	-3067.71371949	Eh
Kinetic Energy	1531.12048924	Eh
Virial Ratio	2.00357434
Dispersion correction	-0.024358499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.64261	-29.73993	0.90268
y	0.10410	-0.16723	-0.06313
z	0.91468	0.84906	1.76374
μ [Debye]			5.03866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59323025	Eh
Final Single Point Energy	-1536.61758875
CPCM Dielectric	-0.04575384	Eh
Nuclear Repulsion	2334.13793468	Eh
Dispersion correction	-0.024358499	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License