benomyl_CONF41_octanol

Title:	benomyl_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251881
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF41_octanol
O	-0.634478	-2.637691	-0.818471
O	2.546398	2.566201	0.084008
O	0.512109	3.371098	0.549132
N	-0.859282	-0.412532	-0.414369
N	1.207493	-1.328267	-0.989107
N	-1.482066	1.587325	0.229380
N	0.851723	1.190586	-0.153196
C	2.791944	-2.895104	0.098020
C	2.156417	-2.403359	-1.196675
C	-2.255194	-0.443399	-0.264948
C	3.600092	-1.826760	0.824087
C	-2.632117	0.834887	0.141969
C	-0.407629	0.856550	-0.104986
C	-0.080150	-1.557588	-0.753064
C	-3.214710	-1.426678	-0.454611
C	-3.946876	1.184442	0.382239
C	4.229925	-2.339382	2.109805
C	-4.539811	-1.080273	-0.216455
C	-4.904375	0.198168	0.196640
C	1.226713	2.448765	0.191809
C	3.113607	3.830504	0.405580
H	3.442240	-3.740106	-0.148106
H	2.012280	-3.289497	0.757321
H	1.661869	-3.224448	-1.713974
H	2.927664	-2.025879	-1.870352
H	4.383482	-1.452395	0.157233
H	2.962613	-0.968186	1.056003
H	1.552268	-0.384725	-0.821039
H	-2.964004	-2.424033	-0.773904
H	-4.213438	2.184030	0.697910
H	4.811347	-1.560873	2.606041
H	3.470224	-2.680653	2.815902
H	4.901511	-3.178920	1.918929
H	-5.305451	-1.831218	-0.358209
H	-5.946363	0.427926	0.374183
H	2.925597	4.108612	1.443399
H	4.185313	3.722377	0.258230
H	2.744738	4.620765	-0.249515
H	-1.407102	2.558176	0.500948

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	1.215804
O2	C21	1.422532
O2	C20	1.329278
O3	C20	1.220261
N4	C14	1.425803
N4	C10	1.404226
N4	C13	1.382128
N5	C9	1.448918
N5	C14	1.329033
N5	H28	1.018523
N6	C12	1.377106
N6	C13	1.341733
N6	H39	1.010901
N7	C20	1.357446
N7	C13	1.303791
C8	C9	1.523792
C8	C11	1.523691
C8	H23	1.094577
C8	H22	1.094299
C9	H25	1.091400
C9	H24	1.089203
C10	C12	1.393437
C10	C15	1.386896
C11	C17	1.520704
C11	H26	1.094780
C11	H27	1.094218
C12	C16	1.381488
C15	C18	1.390182
C15	H29	1.076809
C16	C19	1.387079
C16	H30	1.081610
C17	H33	1.091918
C17	H32	1.091872
C17	H31	1.091044
C18	C19	1.392108
C18	H34	1.081766
C19	H35	1.081688
C21	H36	1.090761
C21	H38	1.090746
C21	H37	1.087179

Solvation input


CPCM Dielectric	-0.02488882Eh
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	-989.20829454	Eh
Nuclear Repulsion	1702.17109525	Eh
Electronic Energy	-2691.37938980	Eh
One Electron Energy	-4727.12277408	Eh
Two Electron Energy	2035.74338429	Eh
Potential Energy	-1974.24115020	Eh
Kinetic Energy	985.03285566	Eh
Virial Ratio	2.00423888
Dispersion correction	-0.016322613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.88285	-20.73395	0.14889
y	-8.67273	9.70063	1.02790
z	6.14359	-5.96901	0.17458
μ [Debye]			2.67701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20829454	Eh
Final Single Point Energy	-989.22461716
CPCM Dielectric	-0.02488882	Eh
Nuclear Repulsion	1702.17109525	Eh
Dispersion correction	-0.016322613	Eh

Report data

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