benomyl_CONF28_octanol

Title:	benomyl_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251894
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF28_octanol
O	-0.613450	-2.682232	0.343757
O	2.518736	2.612101	0.555447
O	0.509344	3.476511	0.086590
N	-0.857621	-0.424558	0.286038
N	1.151096	-1.404995	0.960735
N	-1.467998	1.648238	-0.077879
N	0.828207	1.214271	0.464936
C	2.824671	-2.852131	-0.163735
C	2.079544	-2.506708	1.119350
C	-2.225352	-0.447265	-0.029856
C	3.692358	-1.714729	-0.687565
C	-2.595708	0.876553	-0.255952
C	-0.412025	0.883083	0.240236
C	-0.090109	-1.599631	0.525593
C	-3.164934	-1.462224	-0.131806
C	-3.884243	1.244027	-0.592573
C	4.430167	-2.080444	-1.966027
C	-4.462851	-1.099092	-0.472246
C	-4.821014	0.226457	-0.701228
C	1.209692	2.511421	0.345698
C	3.098013	3.906423	0.442039
H	2.105779	-3.159799	-0.929540
H	3.450837	-3.726775	0.037792
H	2.788082	-2.217953	1.897168
H	1.541805	-3.377027	1.493076
H	3.076581	-0.828787	-0.870265
H	4.415524	-1.429081	0.083159
H	1.498730	-0.448599	0.979760
H	-2.918600	-2.496479	0.038401
H	-4.145691	2.279361	-0.764290
H	3.733988	-2.327365	-2.770398
H	5.054361	-1.256423	-2.315323
H	5.080812	-2.945073	-1.818684
H	-5.210951	-1.875254	-0.562759
H	-5.841382	0.467229	-0.967585
H	4.162472	3.773527	0.620292
H	2.957770	4.328994	-0.554117
H	2.699149	4.598793	1.184870
H	-1.390164	2.650889	-0.183467

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	1.216131
O2	C21	1.422566
O2	C20	1.329559
O3	C20	1.220255
N4	C14	1.423818
N4	C10	1.403920
N4	C13	1.382237
N5	C9	1.449464
N5	C14	1.329595
N5	H28	1.017794
N6	C12	1.378019
N6	C13	1.342288
N6	H39	1.011195
N7	C20	1.357331
N7	C13	1.303208
C8	C11	1.523470
C8	C9	1.523430
C8	H22	1.094497
C8	H23	1.094394
C9	H24	1.091057
C9	H25	1.089169
C10	C12	1.393118
C10	C15	1.386849
C11	C17	1.520715
C11	H27	1.094796
C11	H26	1.094282
C12	C16	1.381547
C15	C18	1.390091
C15	H29	1.076724
C16	C19	1.387370
C16	H30	1.081554
C17	H31	1.092084
C17	H33	1.092077
C17	H32	1.091163
C18	C19	1.392047
C18	H34	1.081792
C19	H35	1.081697
C21	H37	1.091128
C21	H38	1.090993
C21	H36	1.087432

Solvation input


CPCM Dielectric	-0.02489612Eh
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	-989.20823750	Eh
Nuclear Repulsion	1701.75401852	Eh
Electronic Energy	-2690.96225601	Eh
One Electron Energy	-4726.30405224	Eh
Two Electron Energy	2035.34179622	Eh
Potential Energy	-1974.23738936	Eh
Kinetic Energy	985.02915186	Eh
Virial Ratio	2.00424260
Dispersion correction	-0.016297374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.36859	-21.23293	0.13567
y	-8.11118	9.12839	1.01721
z	-5.35090	5.33364	-0.01726
μ [Debye]			2.60880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.2082375	Eh
CPCM Dielectric	-0.02489612	Eh
Nuclear Repulsion	1701.75401852	Eh
Dispersion correction	-0.016297374	Eh

Report data

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