oryzalin_CONF5_octanol

Title:	oryzalin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378392
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_octanol
S	-3.786197	0.100217	0.107447
O	-4.210416	1.352642	-0.493722
O	-4.258951	-1.176070	-0.399837
O	0.221480	-3.413421	0.171459
O	0.301925	3.453984	-0.079369
O	1.474972	-2.321510	1.514399
O	1.524208	2.424502	-1.495248
N	2.186780	-0.015143	-0.107689
N	0.638933	-2.384412	0.646413
N	0.694303	2.448433	-0.620863
N	-4.099488	0.170599	1.714938
C	2.991165	0.982548	0.589425
C	2.941120	-1.070238	-0.783696
C	0.831257	0.009630	-0.042212
C	3.843311	0.384964	1.704533
C	2.330578	-1.596555	-2.076475
C	0.038302	-1.135982	0.198100
C	0.070468	1.190300	-0.224613
C	-2.015203	0.060589	0.028886
C	-1.342815	-1.136890	0.179434
C	-1.305980	1.233763	-0.148931
C	4.622226	1.478697	2.419285
C	2.094375	-0.537843	-3.140568
H	2.338806	1.723044	1.052794
H	3.633972	1.506676	-0.124108
H	3.898776	-0.611413	-1.041300
H	3.185718	-1.902700	-0.118279
H	3.197197	-0.138396	2.412689
H	4.540120	-0.353506	1.301986
H	3.042629	-2.336584	-2.449673
H	1.407607	-2.154485	-1.907785
H	-1.881246	-2.060471	0.351510
H	-1.823623	2.172996	-0.294486
H	5.282114	2.013315	1.733523
H	3.954488	2.212664	2.874338
H	5.243115	1.063271	3.213269
H	1.269520	0.126852	-2.889083
H	2.982684	0.075474	-3.298848
H	1.845760	-1.007637	-4.092716
H	-4.537356	1.030833	2.023116
H	-4.532593	-0.660795	2.099163

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	1.639247
S1	O2	1.452561
S1	C19	1.773178
S1	O3	1.452495
O4	N9	1.207770
O5	N10	1.207605
O6	N9	1.206780
O7	N10	1.205763
N8	C13	1.462614
N8	C12	1.458900
N8	C14	1.357330
N9	C17	1.456132
N10	C18	1.459138
N11	H40	1.013264
N11	H41	1.013126
C12	C15	1.525361
C12	H25	1.094093
C12	H24	1.090237
C13	H27	1.093435
C13	C16	1.523499
C13	H26	1.092696
C14	C17	1.413844
C14	C18	1.416352
C15	C22	1.521128
C15	H28	1.092179
C15	H29	1.092211
C16	H30	1.092674
C16	C23	1.519525
C16	H31	1.091612
C17	C20	1.381243
C18	C21	1.379212
C19	C20	1.381567
C19	C21	1.382372
C20	H32	1.082830
C21	H33	1.082266
C22	H36	1.090180
C22	H35	1.091629
C22	H34	1.091576
C23	H38	1.091010
C23	H39	1.090459
C23	H37	1.088784

Solvation input


CPCM Dielectric	-0.03834724Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1536.59666337	Eh
Nuclear Repulsion	2333.31475997	Eh
Electronic Energy	-3869.91142334	Eh
One Electron Energy	-6741.17623290	Eh
Two Electron Energy	2871.26480956	Eh
Potential Energy	-3067.72197104	Eh
Kinetic Energy	1531.12530767	Eh
Virial Ratio	2.00357342
Dispersion correction	-0.024338273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.74298	-29.88308	0.85989
y	0.14611	-0.21121	-0.06510
z	0.83340	0.82490	1.65829
μ [Debye]			4.75091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59666337	Eh
Final Single Point Energy	-1536.62100164
CPCM Dielectric	-0.03834724	Eh
Nuclear Repulsion	2333.31475997	Eh
Dispersion correction	-0.024338273	Eh

Report data

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