benomyl_CONF46_octanol

Title:	benomyl_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251877
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_CONF46_octanol
O	-0.681872	-2.752662	-0.548106
O	2.609531	2.389499	0.122707
O	0.595275	3.288319	0.502389
N	-0.873912	-0.497321	-0.322718
N	1.180565	-1.483217	-0.802007
N	-1.461736	1.549831	0.195421
N	0.870723	1.070726	-0.101804
C	2.731735	-2.948695	0.457785
C	2.129936	-2.572589	-0.892213
C	-2.272839	-0.485569	-0.213583
C	3.356305	-1.782116	1.219884
C	-2.628460	0.821740	0.113222
C	-0.398146	0.775067	-0.068415
C	-0.111192	-1.679375	-0.560183
C	-3.249664	-1.454680	-0.384591
C	-3.941256	1.213821	0.291129
C	4.444062	-1.042033	0.454285
C	-4.572335	-1.065436	-0.208140
C	-4.916718	0.241378	0.126149
C	1.283769	2.327734	0.198781
C	3.217911	3.642618	0.408873
H	3.487797	-3.719408	0.279026
H	1.959644	-3.412913	1.077599
H	1.647121	-3.438574	-1.343334
H	2.911821	-2.259991	-1.585368
H	2.577671	-1.073506	1.517004
H	3.774047	-2.169754	2.152634
H	1.530201	-0.532704	-0.683475
H	-3.012444	-2.472579	-0.643966
H	-4.193743	2.234276	0.545140
H	4.924045	-0.293696	1.086249
H	5.221744	-1.724518	0.104440
H	4.055113	-0.512574	-0.417350
H	-5.352048	-1.804275	-0.335858
H	-5.957591	0.504799	0.257095
H	2.895584	4.419896	-0.285235
H	3.016349	3.968931	1.429999
H	4.287716	3.487879	0.292605
H	-1.369701	2.531934	0.416089

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	1.215634
O2	C21	1.422085
O2	C20	1.329378
O3	C20	1.220215
N4	C14	1.426669
N4	C10	1.403227
N4	C13	1.382026
N5	C9	1.447817
N5	C14	1.328756
N5	H28	1.019691
N6	C12	1.377722
N6	C13	1.342048
N6	H39	1.010787
N7	C20	1.356845
N7	C13	1.303287
C8	C11	1.527020
C8	C9	1.525160
C8	H22	1.094341
C8	H23	1.093523
C9	H25	1.090654
C9	H24	1.089289
C10	C12	1.393673
C10	C15	1.386581
C11	C17	1.522196
C11	H26	1.093928
C11	H27	1.093066
C12	C16	1.381598
C15	C18	1.390002
C15	H29	1.076878
C16	C19	1.387224
C16	H30	1.081480
C17	H32	1.092230
C17	H33	1.091492
C17	H31	1.090766
C18	C19	1.392161
C18	H34	1.081733
C19	H35	1.081644
C21	H36	1.090799
C21	H37	1.090782
C21	H38	1.087173

Solvation input


CPCM Dielectric	-0.02426592Eh
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	-989.20605411	Eh
Nuclear Repulsion	1722.48835636	Eh
Electronic Energy	-2711.69441047	Eh
One Electron Energy	-4767.75456235	Eh
Two Electron Energy	2056.06015188	Eh
Potential Energy	-1974.24230363	Eh
Kinetic Energy	985.03624953	Eh
Virial Ratio	2.00423315
Dispersion correction	-0.017663207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.06645	-20.90223	0.16423
y	-5.90880	6.95151	1.04271
z	3.50257	-3.35697	0.14561
μ [Debye]			2.70843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20605411	Eh
Final Single Point Energy	-989.22371731
CPCM Dielectric	-0.02426592	Eh
Nuclear Repulsion	1722.48835636	Eh
Dispersion correction	-0.017663207	Eh

Report data

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