oryzalin_CONF31_water

Title:	oryzalin_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378385
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_CONF31_water
S	-3.839008	0.079191	-0.206480
O	-4.178123	1.074319	-1.209170
O	-4.330097	-1.282875	-0.321626
O	1.283483	-2.222708	1.892499
O	1.607302	1.965330	-1.808724
O	0.077933	-3.460228	0.633569
O	0.420438	3.270037	-0.600474
N	2.119480	-0.194771	0.059777
N	0.486643	-2.384515	1.000631
N	0.761943	2.172860	-0.972811
N	-4.371525	0.657940	1.226651
C	2.937323	0.834960	0.693777
C	2.834285	-1.319880	-0.529515
C	0.763629	-0.120871	-0.000701
C	2.325640	1.417794	1.960147
C	3.703741	-0.897700	-1.709309
C	-0.072079	-1.198858	0.363537
C	0.058574	1.026861	-0.416170
C	-2.069092	-0.004515	-0.131198
C	-1.446401	-1.177840	0.257490
C	-1.318197	1.113545	-0.445969
C	3.305080	2.363412	2.637761
C	4.419915	-2.095137	-2.313367
H	3.230896	1.633733	0.005459
H	3.867138	0.333194	0.971819
H	3.452333	-1.809556	0.229628
H	2.119340	-2.057554	-0.897425
H	1.400602	1.960425	1.753036
H	2.061761	0.601369	2.636668
H	3.076212	-0.418489	-2.463818
H	4.438570	-0.155832	-1.388230
H	-2.024444	-2.048884	0.537585
H	-1.792912	2.027514	-0.779278
H	2.872744	2.789852	3.542639
H	4.223773	1.847488	2.921074
H	3.577858	3.191182	1.981438
H	5.051576	-2.595651	-1.577481
H	3.710990	-2.830967	-2.696691
H	5.059202	-1.791314	-3.142200
H	-4.101127	1.618726	1.414321
H	-4.184020	0.049708	2.017659

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	1.634744
S1	O2	1.452813
S1	C19	1.773493
S1	O3	1.452464
O4	N9	1.206882
O5	N10	1.206835
O6	N9	1.207865
O7	N10	1.207915
N8	C13	1.457423
N8	C12	1.459852
N8	C14	1.359210
N9	C17	1.457341
N10	C18	1.455298
N11	H40	1.015601
N11	H41	1.015282
C12	H24	1.094534
C12	C15	1.522348
C12	H25	1.092535
C13	H26	1.094561
C13	H27	1.091177
C13	C16	1.525157
C14	C17	1.411784
C14	C18	1.409612
C15	C22	1.520742
C15	H29	1.092640
C15	H28	1.092263
C16	H31	1.092444
C16	H30	1.092117
C16	C23	1.520410
C17	C20	1.378568
C18	C21	1.379819
C19	C20	1.384021
C19	C21	1.383106
C20	H32	1.082268
C21	H33	1.082492
C22	H36	1.091041
C22	H35	1.091073
C22	H34	1.089757
C23	H37	1.091347
C23	H38	1.091310
C23	H39	1.089936

Solvation input


CPCM Dielectric	-0.05144464Eh
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	-1536.59599756	Eh
Nuclear Repulsion	2314.52316682	Eh
Electronic Energy	-3851.11916439	Eh
One Electron Energy	-6702.70148069	Eh
Two Electron Energy	2851.58231630	Eh
Potential Energy	-3067.72870561	Eh
Kinetic Energy	1531.13270804	Eh
Virial Ratio	2.00356814
Dispersion correction	-0.023594370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.70635	-32.03801	1.66834
y	2.32513	-1.62327	0.70186
z	4.81016	-2.71723	2.09292
μ [Debye]			7.03317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59599756	Eh
Final Single Point Energy	-1536.61959193
CPCM Dielectric	-0.05144464	Eh
Nuclear Repulsion	2314.52316682	Eh
Dispersion correction	-0.023594370	Eh

Report data

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