benomyl_CONF37_octanol

Title:	benomyl_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397176
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_CONF37_octanol
O	-0.759088	-2.783673	-0.378934
O	2.624410	2.298627	0.149658
O	0.626423	3.267750	0.439092
N	-0.913784	-0.516557	-0.276968
N	1.130474	-1.558202	-0.666525
N	-1.473278	1.560570	0.142775
N	0.855592	1.024275	-0.081791
C	2.843736	-2.824154	0.590436
C	2.071570	-2.657084	-0.713956
C	-2.313835	-0.474804	-0.201943
C	3.581176	-1.571526	1.060474
C	-2.652075	0.850925	0.062551
C	-0.418943	0.756020	-0.064773
C	-0.167724	-1.723264	-0.437900
C	-3.303849	-1.432421	-0.360139
C	-3.961430	1.272806	0.191316
C	4.570050	-1.008202	0.048975
C	-4.623073	-1.013245	-0.233310
C	-4.950740	0.311788	0.040307
C	1.295138	2.278997	0.189119
C	3.261696	3.541024	0.418772
H	3.559297	-3.639653	0.447910
H	2.154179	-3.152126	1.373385
H	1.540092	-3.575683	-0.955585
H	2.756549	-2.470491	-1.542797
H	2.861143	-0.794331	1.333087
H	4.112808	-1.816346	1.983425
H	1.488816	-0.605629	-0.599424
H	-3.077819	-2.463608	-0.573563
H	-4.200947	2.307145	0.397887
H	5.123593	-0.168832	0.471681
H	5.299100	-1.761022	-0.259413
H	4.079567	-0.638962	-0.853561
H	-5.413184	-1.742520	-0.352154
H	-5.989547	0.598429	0.133983
H	4.329554	3.351460	0.342307
H	2.986229	4.306837	-0.307587
H	3.038689	3.903938	1.423057
H	-1.373014	2.549567	0.324176

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	1.215589
O2	C20	1.330002
O2	C21	1.422008
O3	C20	1.219549
N4	C10	1.402681
N4	C14	1.427812
N4	C13	1.381791
N5	C14	1.328470
N5	C9	1.447568
N5	H28	1.019954
N6	H39	1.010482
N6	C13	1.342386
N6	C12	1.378258
N7	C20	1.356805
N7	C13	1.302570
C8	H22	1.094249
C8	C11	1.527688
C8	H23	1.093647
C8	C9	1.524989
C9	H25	1.091325
C9	H24	1.088429
C10	C15	1.386429
C10	C12	1.393528
C11	C17	1.522608
C11	H27	1.092890
C11	H26	1.093982
C12	C16	1.381656
C15	C18	1.390017
C15	H29	1.077026
C16	C19	1.387477
C16	H30	1.081618
C17	H33	1.091551
C17	H31	1.090703
C17	H32	1.092408
C18	C19	1.392101
C18	H34	1.081777
C19	H35	1.081692
C21	H36	1.087245
C21	H38	1.090884
C21	H37	1.090848

Solvation input


CPCM Dielectric	-0.02421042Eh
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	-989.20565318	Eh
Nuclear Repulsion	1721.15607855	Eh
Electronic Energy	-2710.36173172	Eh
One Electron Energy	-4765.08358381	Eh
Two Electron Energy	2054.72185209	Eh
Potential Energy	-1974.23975709	Eh
Kinetic Energy	985.03410391	Eh
Virial Ratio	2.00423493
Dispersion correction	-0.017664532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84522	-21.64772	0.19751
y	-5.49315	6.54441	1.05126
z	2.56078	-2.49668	0.06409
μ [Debye]			2.72370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20565318	Eh
Final Single Point Energy	-989.22331771
CPCM Dielectric	-0.02421042	Eh
Nuclear Repulsion	1721.15607855	Eh
Dispersion correction	-0.017664532	Eh

Report data

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