oryzalin_CONF25_water

Title:	oryzalin_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378387
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_CONF25_water
S	-3.747150	-0.002225	-0.516588
O	-4.148346	1.309272	-0.994693
O	-4.069945	-1.195178	-1.280069
O	0.373649	-3.370433	-0.370585
O	1.648970	2.695881	-0.734553
O	1.334824	-2.501204	1.328574
O	0.121995	3.439819	0.557922
N	2.179119	0.061191	0.242821
N	0.654672	-2.429667	0.333668
N	0.666529	2.548631	-0.049777
N	-4.420077	-0.192033	0.962650
C	3.067998	-0.832890	-0.497699
C	2.827217	0.901001	1.244454
C	0.830581	0.049643	0.101386
C	2.660869	-1.122603	-1.936531
C	3.491075	0.087378	2.351101
C	0.069599	-1.137509	0.007218
C	0.050343	1.228370	0.007858
C	-1.986300	0.024377	-0.301069
C	-1.287065	-1.166868	-0.244313
C	-1.320391	1.227295	-0.146496
C	2.512646	0.111211	-2.811145
C	4.173345	1.006111	3.352578
H	3.262039	-1.768793	0.033511
H	4.027977	-0.311688	-0.529532
H	3.570227	1.543322	0.762996
H	2.089959	1.547509	1.721157
H	3.454052	-1.759492	-2.334821
H	1.753717	-1.726279	-2.002976
H	2.735391	-0.519901	2.853755
H	4.227147	-0.601289	1.930979
H	-1.797596	-2.118221	-0.321683
H	-1.854045	2.166494	-0.210715
H	3.374902	0.773593	-2.717201
H	2.431670	-0.178276	-3.859074
H	1.618533	0.685930	-2.570944
H	3.461448	1.691697	3.815736
H	4.645290	0.432579	4.150240
H	4.949780	1.607289	2.876196
H	-4.241341	0.578294	1.599979
H	-4.217989	-1.088299	1.395584

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	C19	1.774190
S1	O3	1.452665
S1	N11	1.636155
S1	O2	1.452435
O4	N9	1.208299
O5	N10	1.206562
O6	N9	1.207295
O7	N10	1.208318
N8	C12	1.462141
N8	C13	1.458966
N8	C14	1.355984
N9	C17	1.455525
N10	C18	1.458114
N11	H41	1.015659
N11	H40	1.015647
C12	H24	1.093504
C12	C15	1.523130
C12	H25	1.092806
C13	C16	1.525568
C13	H27	1.090306
C13	H26	1.093820
C14	C18	1.416657
C14	C17	1.413255
C15	H28	1.092429
C15	H29	1.091680
C15	C22	1.519611
C16	C23	1.520697
C16	H31	1.092047
C16	H30	1.092020
C17	C20	1.380097
C18	C21	1.379398
C19	C21	1.383597
C19	C20	1.382467
C20	H32	1.082451
C21	H33	1.082130
C22	H34	1.091357
C22	H35	1.090190
C22	H36	1.089696
C23	H38	1.089925
C23	H37	1.091486
C23	H39	1.091424

Solvation input


CPCM Dielectric	-0.05223211Eh
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	-1536.59568898	Eh
Nuclear Repulsion	2335.26985641	Eh
Electronic Energy	-3871.86554540	Eh
One Electron Energy	-6744.22056601	Eh
Two Electron Energy	2872.35502061	Eh
Potential Energy	-3067.71544717	Eh
Kinetic Energy	1531.11975819	Eh
Virial Ratio	2.00357642
Dispersion correction	-0.024620980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.15164	-29.48322	1.66842
y	0.34818	-0.70498	-0.35680
z	6.15759	-3.93490	2.22269
μ [Debye]			7.12216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59568898	Eh
Final Single Point Energy	-1536.62030996
CPCM Dielectric	-0.05223211	Eh
Nuclear Repulsion	2335.26985641	Eh
Dispersion correction	-0.024620980	Eh

Report data

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