benomyl_CONF1_octanol

Title:	benomyl_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397181
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_CONF1_octanol
O	-0.345053	-2.550806	-0.767083
O	2.482867	2.908730	-0.143509
O	0.405489	3.584576	0.336511
N	-0.694382	-0.344076	-0.363354
N	1.432112	-1.144363	-0.889961
N	-1.450391	1.636687	0.189960
N	0.895022	1.396210	-0.242583
C	3.485914	-2.172505	0.006945
C	2.457092	-2.141370	-1.118110
C	-2.079491	-0.470823	-0.166188
C	2.920553	-2.486553	1.387753
C	-2.541151	0.796339	0.183997
C	-0.332555	0.970041	-0.136492
C	0.153859	-1.444142	-0.690608
C	-2.964562	-1.534653	-0.260899
C	-3.870541	1.057091	0.455478
C	2.282491	-3.863500	1.501912
C	-4.303570	-1.278145	0.010078
C	-4.753118	-0.009121	0.363682
C	1.179227	2.698491	0.012959
C	2.960103	4.228442	0.091491
H	4.006027	-1.210174	0.038547
H	4.243364	-2.915796	-0.260051
H	1.984818	-3.113094	-1.246270
H	2.959971	-1.913028	-2.060332
H	3.733430	-2.407346	2.114389
H	2.195585	-1.718942	1.674392
H	1.710077	-0.171439	-0.761627
H	-2.645461	-2.526366	-0.532064
H	-4.204431	2.049368	0.727132
H	1.964672	-4.063304	2.526498
H	1.400351	-3.964597	0.868479
H	2.984088	-4.651327	1.218225
H	-5.011500	-2.093355	-0.057184
H	-5.803117	0.149928	0.569386
H	2.514365	4.950669	-0.593571
H	2.779271	4.548957	1.118261
H	4.032722	4.192841	-0.082821
H	-1.441081	2.624650	0.404301

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	1.216333
O2	C21	1.422891
O2	C20	1.329722
O3	C20	1.220042
N4	C14	1.427149
N4	C10	1.404801
N4	C13	1.381770
N5	H28	1.019958
N5	C9	1.447984
N5	C14	1.327983
N6	H39	1.010989
N6	C13	1.341844
N6	C12	1.376945
N7	C20	1.357207
N7	C13	1.303772
C8	H23	1.094303
C8	C9	1.524858
C8	C11	1.524759
C8	H22	1.094348
C9	H25	1.092158
C9	H24	1.087987
C10	C15	1.387103
C10	C12	1.393362
C11	H26	1.093180
C11	C17	1.521886
C11	H27	1.094060
C12	C16	1.381655
C15	C18	1.390024
C15	H29	1.076499
C16	H30	1.081615
C16	C19	1.387147
C17	H32	1.090701
C17	H33	1.092423
C17	H31	1.091195
C18	C19	1.391959
C18	H34	1.081784
C19	H35	1.081716
C21	H38	1.087273
C21	H37	1.090728
C21	H36	1.090690

Solvation input


CPCM Dielectric	-0.02421845Eh
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	-989.20675347	Eh
Nuclear Repulsion	1711.07707135	Eh
Electronic Energy	-2700.28382482	Eh
One Electron Energy	-4745.02362458	Eh
Two Electron Energy	2044.73979976	Eh
Potential Energy	-1974.24052204	Eh
Kinetic Energy	985.03376857	Eh
Virial Ratio	2.00423639
Dispersion correction	-0.016848712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.60769	-16.48166	0.12602
y	-11.67278	12.69708	1.02430
z	5.41909	-5.17886	0.24023
μ [Debye]			2.69333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20675347	Eh
Final Single Point Energy	-989.22360219
CPCM Dielectric	-0.02421845	Eh
Nuclear Repulsion	1711.07707135	Eh
Dispersion correction	-0.016848712	Eh

Report data

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