benomyl_CONF62_octanol

Title:	benomyl_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397173
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF62_octanol
O	-0.523721	-2.571045	-0.904785
O	2.511879	2.726928	0.006037
O	0.461099	3.460909	0.513013
N	-0.799610	-0.367430	-0.421386
N	1.295257	-1.227490	-0.989907
N	-1.476091	1.611352	0.232703
N	0.863479	1.288970	-0.183346
C	2.715153	-3.008233	0.008379
C	2.248848	-2.287383	-1.250680
C	-2.191685	-0.442802	-0.251632
C	3.410388	-2.098131	1.012296
C	-2.602703	0.822515	0.162660
C	-0.383727	0.915003	-0.116803
C	0.007305	-1.483354	-0.788035
C	-3.122015	-1.457249	-0.422152
C	-3.923593	1.129259	0.426580
C	3.868624	-2.843514	2.256339
C	-4.453069	-1.154274	-0.159223
C	-4.851748	0.112133	0.259104
C	1.200258	2.562117	0.145969
C	3.040664	4.012654	0.308118
H	3.399739	-3.804348	-0.300181
H	1.862699	-3.505255	0.481073
H	1.817649	-2.998435	-1.955685
H	3.100007	-1.825164	-1.752210
H	4.271503	-1.620516	0.533881
H	2.737812	-1.287348	1.307525
H	1.625359	-0.283209	-0.800475
H	-2.844983	-2.446648	-0.744099
H	-4.216715	2.119741	0.747399
H	3.025681	-3.300671	2.778627
H	4.572053	-3.641128	2.008422
H	4.366446	-2.175707	2.961060
H	-5.195841	-1.930519	-0.285547
H	-5.897267	0.307923	0.455633
H	2.864012	4.291438	1.347715
H	4.112311	3.941024	0.139758
H	2.631172	4.784819	-0.344427
H	-1.427695	2.584064	0.503744

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.216014
O2	C21	1.422659
O2	C20	1.329321
O3	C20	1.220207
N4	C10	1.404411
N4	C14	1.425072
N4	C13	1.382159
N5	H28	1.018095
N5	C9	1.449383
N5	C14	1.328548
N6	H39	1.010927
N6	C13	1.341758
N6	C12	1.377107
N7	C20	1.357487
N7	C13	1.303765
C8	C11	1.522986
C8	H23	1.094143
C8	H22	1.094379
C8	C9	1.523908
C9	H24	1.090211
C9	H25	1.090711
C10	C15	1.386973
C10	C12	1.393413
C11	H26	1.094768
C11	H27	1.094024
C11	C17	1.520927
C12	C16	1.381483
C15	H29	1.076711
C15	C18	1.390191
C16	H30	1.081619
C16	C19	1.387107
C17	H33	1.091066
C17	H31	1.091939
C17	H32	1.092000
C18	C19	1.392023
C18	H34	1.081769
C19	H35	1.081697
C21	H37	1.087154
C21	H36	1.090728
C21	H38	1.090751

Solvation input


CPCM Dielectric	-0.02497713Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.20858110	Eh
Nuclear Repulsion	1699.63010715	Eh
Electronic Energy	-2688.83868825	Eh
One Electron Energy	-4722.06266167	Eh
Two Electron Energy	2033.22397342	Eh
Potential Energy	-1974.24248235	Eh
Kinetic Energy	985.03390126	Eh
Virial Ratio	2.00423811
Dispersion correction	-0.016198871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.66928	-19.55319	0.11609
y	-10.21174	11.21928	1.00754
z	6.57280	-6.33386	0.23894
μ [Debye]			2.64848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.2085811	Eh
Final Single Point Energy	-989.22477997
CPCM Dielectric	-0.02497713	Eh
Nuclear Repulsion	1699.63010715	Eh
Dispersion correction	-0.016198871	Eh

Report data

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