oryzalin_CONF31_octanol

Title:	oryzalin_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378393
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_octanol
S	-3.840097	0.070347	-0.226590
O	-4.169165	1.074762	-1.220049
O	-4.316500	-1.294134	-0.350988
O	1.281729	-2.211412	1.903408
O	1.589545	1.981918	-1.813131
O	0.084221	-3.453026	0.640736
O	0.431335	3.275979	-0.565486
N	2.121347	-0.187784	0.062587
N	0.489779	-2.377476	1.008970
N	0.761056	2.183861	-0.960451
N	-4.389601	0.633721	1.206023
C	2.941560	0.843282	0.690988
C	2.833587	-1.316931	-0.522426
C	0.764415	-0.113862	0.004701
C	2.344459	1.420247	1.967725
C	3.702064	-0.903696	-1.706698
C	-0.070179	-1.192390	0.370295
C	0.058102	1.032841	-0.410974
C	-2.069035	-0.003030	-0.132053
C	-1.444324	-1.174353	0.259150
C	-1.318877	1.116227	-0.444683
C	3.327220	2.369060	2.636661
C	4.402630	-2.107476	-2.316756
H	3.221976	1.646328	0.001821
H	3.877817	0.346120	0.955967
H	3.450613	-1.804849	0.239113
H	2.116433	-2.055339	-0.884925
H	1.414389	1.959438	1.773611
H	2.092759	0.601388	2.646136
H	3.076560	-0.416819	-2.458212
H	4.447094	-0.169632	-1.390219
H	-2.021767	-2.048229	0.532705
H	-1.795218	2.028639	-0.780877
H	2.901707	2.794246	3.545903
H	4.250595	1.857043	2.913301
H	3.592137	3.199229	1.979513
H	5.033305	-2.618794	-1.586731
H	3.685009	-2.834911	-2.701385
H	5.041650	-1.807037	-3.147722
H	-4.147624	1.598013	1.408957
H	-4.231221	0.019804	1.998036

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	1.634541
S1	O2	1.450550
S1	C19	1.775101
S1	O3	1.450601
O4	N9	1.206143
O5	N10	1.205918
O6	N9	1.207013
O7	N10	1.207243
N8	C13	1.457566
N8	C12	1.459703
N8	C14	1.360176
N9	C17	1.458042
N10	C18	1.456337
N11	H40	1.014689
N11	H41	1.014526
C12	H24	1.094745
C12	C15	1.522982
C12	H25	1.092685
C13	H26	1.094864
C13	H27	1.091312
C13	C16	1.525620
C14	C17	1.411888
C14	C18	1.409465
C15	C22	1.521033
C15	H29	1.092760
C15	H28	1.092446
C16	H31	1.092739
C16	C23	1.520543
C16	H30	1.092281
C17	C20	1.378751
C18	C21	1.379913
C19	C20	1.383944
C19	C21	1.383189
C20	H32	1.082558
C21	H33	1.082785
C22	H36	1.091423
C22	H35	1.091473
C22	H34	1.090213
C23	H37	1.091849
C23	H39	1.090465
C23	H38	1.091825

Solvation input


CPCM Dielectric	-0.04280538Eh
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	-1536.59933551	Eh
Nuclear Repulsion	2313.79888905	Eh
Electronic Energy	-3850.39822457	Eh
One Electron Energy	-6701.41833862	Eh
Two Electron Energy	2851.02011405	Eh
Potential Energy	-3067.73299254	Eh
Kinetic Energy	1531.13365703	Eh
Virial Ratio	2.00356969
Dispersion correction	-0.023574741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.65439	-32.10246	1.55192
y	2.25422	-1.58884	0.66537
z	4.79771	-2.80584	1.99187
μ [Debye]			6.63733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59933551	Eh
Final Single Point Energy	-1536.62291026
CPCM Dielectric	-0.04280538	Eh
Nuclear Repulsion	2313.79888905	Eh
Dispersion correction	-0.023574741	Eh

Report data

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