oryzalin_CONF25_octanol

Title:	oryzalin_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378395
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_octanol
S	-3.766568	-0.003562	-0.466246
O	-4.172923	1.307012	-0.936478
O	-4.101316	-1.203456	-1.210286
O	0.386668	-3.365783	-0.425534
O	1.640910	2.688444	-0.752204
O	1.306408	-2.522248	1.309903
O	0.120049	3.433085	0.546979
N	2.172175	0.048642	0.226211
N	0.646234	-2.438963	0.303263
N	0.659700	2.543569	-0.066674
N	-4.405799	-0.185191	1.029405
C	3.058761	-0.857678	-0.503044
C	2.822855	0.896317	1.219690
C	0.822490	0.041954	0.083979
C	2.681589	-1.119623	-1.955795
C	3.472979	0.095132	2.343868
C	0.057955	-1.143173	-0.007100
C	0.043284	1.222416	-0.005569
C	-2.000897	0.021590	-0.284281
C	-1.301332	-1.170302	-0.242336
C	-1.329978	1.222792	-0.141495
C	2.610863	0.127190	-2.821819
C	4.130252	1.025001	3.352114
H	3.218168	-1.804167	0.021115
H	4.031739	-0.360445	-0.504976
H	3.572150	1.526651	0.731818
H	2.089859	1.556362	1.684066
H	3.457154	-1.787559	-2.338744
H	1.750827	-1.682595	-2.050954
H	2.712829	-0.514072	2.837802
H	4.221022	-0.592456	1.942770
H	-1.814047	-2.120633	-0.322360
H	-1.864008	2.162506	-0.200056
H	3.497711	0.751663	-2.697290
H	2.547506	-0.147914	-3.875477
H	1.736765	0.738011	-2.598996
H	3.405302	1.707911	3.799626
H	4.591433	0.459306	4.162159
H	4.911941	1.629985	2.888535
H	-4.232384	0.589917	1.661348
H	-4.212957	-1.081355	1.464920

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	1.775201
S1	O3	1.450999
S1	N11	1.636636
S1	O2	1.450464
O4	N9	1.207276
O5	N10	1.205700
O6	N9	1.206686
O7	N10	1.207904
N8	C12	1.462622
N8	C13	1.459088
N8	C14	1.357175
N9	C17	1.456526
N10	C18	1.459160
N11	H41	1.014875
N11	H40	1.014996
C12	H24	1.093615
C12	C15	1.523601
C12	H25	1.092671
C13	C16	1.525888
C13	H27	1.090224
C13	H26	1.093976
C14	C18	1.417276
C14	C17	1.413271
C15	H28	1.092836
C15	H29	1.091930
C15	C22	1.519718
C16	C23	1.520929
C16	H31	1.092348
C16	H30	1.092213
C17	C20	1.379758
C18	C21	1.379973
C19	C21	1.383259
C19	C20	1.382663
C20	H32	1.082779
C21	H33	1.082442
C22	H36	1.089403
C22	H34	1.091775
C22	H35	1.090821
C23	H38	1.090354
C23	H37	1.091873
C23	H39	1.091764

Solvation input


CPCM Dielectric	-0.04344594Eh
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	-1536.59869969	Eh
Nuclear Repulsion	2333.41895883	Eh
Electronic Energy	-3870.01765852	Eh
One Electron Energy	-6740.63862370	Eh
Two Electron Energy	2870.62096518	Eh
Potential Energy	-3067.71647168	Eh
Kinetic Energy	1531.11777199	Eh
Virial Ratio	2.00357969
Dispersion correction	-0.024536749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.37848	-29.74812	1.63036
y	0.47189	-0.81239	-0.34050
z	6.11851	-4.01048	2.10803
μ [Debye]			6.82880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59869969	Eh
Final Single Point Energy	-1536.62323644
CPCM Dielectric	-0.04344594	Eh
Nuclear Repulsion	2333.41895883	Eh
Dispersion correction	-0.024536749	Eh

Report data

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