oryzalin_CONF8_octanol

Title:	oryzalin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378391
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_CONF8_octanol
S	-3.976382	0.017024	-0.146135
O	-4.432630	-1.268621	0.353064
O	-4.419497	1.260109	0.460908
O	0.133768	-3.358926	-0.658459
O	1.352099	2.640951	-0.848048
O	1.259121	-2.647647	1.014477
O	0.088510	3.357361	0.721455
N	1.991499	-0.008050	0.108189
N	0.479672	-2.492437	0.107537
N	0.496135	2.488383	-0.011397
N	-4.286898	0.092164	-1.752645
C	2.780265	-0.838545	-0.795564
C	2.707132	0.827268	1.066808
C	0.635204	-0.002450	0.049328
C	3.751697	-0.023273	-1.642137
C	3.634665	0.022238	1.971338
C	-0.139595	-1.180775	-0.038609
C	-0.136878	1.179339	0.079190
C	-2.205666	0.005534	-0.057908
C	-1.515440	-1.191139	-0.133423
C	-1.516879	1.196171	0.075418
C	4.464773	-0.913414	-2.648560
C	4.257402	0.918687	3.031657
H	2.101980	-1.350490	-1.480309
H	3.330010	-1.609667	-0.248680
H	3.281410	1.610983	0.564656
H	1.976501	1.322624	1.709025
H	3.205045	0.765998	-2.163086
H	4.492453	0.468461	-1.007153
H	3.070542	-0.783248	2.446879
H	4.428319	-0.447241	1.385333
H	-2.043881	-2.133975	-0.195832
H	-2.044306	2.140428	0.115895
H	3.761092	-1.375382	-3.343551
H	5.180686	-0.340639	-3.238653
H	5.016510	-1.715416	-2.154513
H	4.823747	1.736875	2.582762
H	3.497472	1.359234	3.679762
H	4.943791	0.356520	3.665352
H	-4.734226	0.947338	-2.060678
H	-4.697680	-0.745270	-2.147828

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	1.637968
S1	O3	1.452623
S1	C19	1.772950
S1	O2	1.452668
O4	N9	1.207146
O5	N10	1.206622
O6	N9	1.205890
O7	N10	1.207623
N8	C13	1.459054
N8	C12	1.458987
N8	C14	1.357583
N9	C17	1.457843
N10	C18	1.456883
N11	H40	1.013069
N11	H41	1.013019
C12	H24	1.091345
C12	H25	1.093586
C12	C15	1.524806
C13	H27	1.091624
C13	C16	1.525308
C13	H26	1.093691
C14	C17	1.412974
C14	C18	1.411959
C15	C22	1.521090
C15	H29	1.092578
C15	H28	1.092321
C16	C23	1.521742
C16	H31	1.092565
C16	H30	1.092329
C17	C20	1.379147
C18	C21	1.380109
C19	C20	1.383525
C19	C21	1.381962
C20	H32	1.082629
C21	H33	1.082330
C22	H35	1.090327
C22	H36	1.091652
C22	H34	1.091602
C23	H37	1.091643
C23	H38	1.091611
C23	H39	1.090289

Solvation input


CPCM Dielectric	-0.03849772Eh
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	-1536.59917609	Eh
Nuclear Repulsion	2296.69518413	Eh
Electronic Energy	-3833.29436022	Eh
One Electron Energy	-6667.86488265	Eh
Two Electron Energy	2834.57052243	Eh
Potential Energy	-3067.72290548	Eh
Kinetic Energy	1531.12372939	Eh
Virial Ratio	2.00357610
Dispersion correction	-0.022807139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.23757	-36.38095	0.85661
y	0.11548	-0.06187	0.05360
z	-1.75849	-0.00194	-1.76043
μ [Debye]			4.97815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59917609	Eh
Final Single Point Energy	-1536.62198323
CPCM Dielectric	-0.03849772	Eh
Nuclear Repulsion	2296.69518413	Eh
Dispersion correction	-0.022807139	Eh

Report data

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