oryzalin_CONF17_octanol

Title:	oryzalin_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378398
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_CONF17_octanol
S	-3.803119	-0.075300	-0.185106
O	-4.244761	0.907670	-1.156355
O	-4.175205	-1.472093	-0.309416
O	0.389336	-2.967590	1.468136
O	0.173482	3.303498	-1.242136
O	1.496840	-2.772983	-0.348965
O	1.376781	2.841157	0.462152
N	2.175164	0.116781	-0.097179
N	0.717294	-2.364501	0.475015
N	0.578319	2.546356	-0.393528
N	-4.350042	0.431662	1.271397
C	2.907036	0.894759	-1.094237
C	2.985725	-0.451028	0.981838
C	0.817177	0.078445	-0.074212
C	3.877228	0.049152	-1.913212
C	2.444607	-0.172930	2.379454
C	0.070315	-1.081819	0.230608
C	0.006086	1.206828	-0.347055
C	-2.029850	-0.013367	-0.141099
C	-1.308148	-1.131391	0.235652
C	-1.369349	1.163001	-0.445330
C	3.197724	-0.908244	-2.877550
C	3.378466	-0.739323	3.436991
H	3.454994	1.704737	-0.604787
H	2.205746	1.345669	-1.798032
H	3.182690	-1.517744	0.845837
H	3.960664	0.032875	0.904206
H	4.499579	0.751195	-2.474538
H	4.561908	-0.492672	-1.255848
H	2.338462	0.906566	2.509445
H	1.449700	-0.599518	2.524975
H	-1.810379	-2.060704	0.473185
H	-1.920732	2.061708	-0.691882
H	3.934921	-1.461553	-3.460819
H	2.576609	-1.638518	-2.361449
H	2.559581	-0.370798	-3.581950
H	3.478213	-1.821997	3.340742
H	4.377672	-0.306050	3.364202
H	3.002884	-0.533079	4.439381
H	-4.111222	-0.173909	2.049824
H	-4.169369	1.408765	1.476960

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	1.774896
S1	O3	1.450838
S1	N11	1.636318
S1	O2	1.450725
O4	N9	1.207295
O5	N10	1.207184
O6	N9	1.205609
O7	N10	1.206912
N8	C12	1.461168
N8	C13	1.464136
N8	C14	1.358722
N9	C17	1.457254
N10	C18	1.457376
N11	H41	1.014706
N11	H40	1.014741
C12	H24	1.093565
C12	C15	1.525465
C12	H25	1.091080
C13	H26	1.093240
C13	C16	1.524296
C13	H27	1.091190
C14	C18	1.416178
C14	C17	1.413128
C15	H28	1.093285
C15	C22	1.519303
C15	H29	1.092926
C16	H30	1.092463
C16	C23	1.520289
C16	H31	1.092242
C17	C20	1.379363
C18	C21	1.379638
C19	C20	1.383030
C19	C21	1.382989
C20	H32	1.082719
C21	H33	1.082814
C22	H34	1.090785
C22	H36	1.091904
C22	H35	1.088781
C23	H38	1.091529
C23	H37	1.091511
C23	H39	1.090130

Solvation input


CPCM Dielectric	-0.04250395Eh
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	-1536.59867304	Eh
Nuclear Repulsion	2330.30795961	Eh
Electronic Energy	-3866.90663266	Eh
One Electron Energy	-6734.40188356	Eh
Two Electron Energy	2867.49525091	Eh
Potential Energy	-3067.71597232	Eh
Kinetic Energy	1531.11729928	Eh
Virial Ratio	2.00357998
Dispersion correction	-0.024345136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.53998	-29.75636	1.78362
y	-2.06013	2.81518	0.75505
z	5.15451	-3.27299	1.88152
μ [Debye]			6.86357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59867304	Eh
Final Single Point Energy	-1536.62301818
CPCM Dielectric	-0.04250395	Eh
Nuclear Repulsion	2330.30795961	Eh
Dispersion correction	-0.024345136	Eh

Report data

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