benomyl_CONF53_octanol

Title:	benomyl_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251873
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_CONF53_octanol
O	-0.622885	-2.653100	0.658945
O	2.517420	2.651757	0.320048
O	0.508683	3.448796	-0.256349
N	-0.848863	-0.414393	0.336874
N	1.191150	-1.339473	0.992347
N	-1.460427	1.614640	-0.222350
N	0.844238	1.229533	0.315898
C	2.746718	-2.962501	-0.063452
C	2.125642	-2.423575	1.220174
C	-2.227949	-0.456649	0.075352
C	3.553109	-1.923056	-0.831879
C	-2.597511	0.839764	-0.277714
C	-0.400264	0.879837	0.146366
C	-0.078808	-1.565557	0.671234
C	-3.180404	-1.463893	0.119292
C	-3.894349	1.185766	-0.603729
C	4.163040	-2.480049	-2.109072
C	-4.488045	-1.121620	-0.206100
C	-4.843961	0.175643	-0.563892
C	1.214481	2.517220	0.093493
C	3.076229	3.947497	0.140830
H	1.960571	-3.375794	-0.702551
H	3.394971	-3.801445	0.207390
H	2.905874	-2.035752	1.876620
H	1.624402	-3.223780	1.764358
H	2.917230	-1.068613	-1.081684
H	4.347495	-1.534179	-0.186818
H	1.540104	-0.388187	0.894995
H	-2.938943	-2.477011	0.392222
H	-4.151539	2.200104	-0.876853
H	3.392242	-2.839659	-2.793526
H	4.741404	-1.720741	-2.637459
H	4.833264	-3.316189	-1.900129
H	-5.246642	-1.892220	-0.179106
H	-5.872097	0.400964	-0.813030
H	2.635335	4.677863	0.820612
H	4.134885	3.849033	0.366908
H	2.964517	4.300363	-0.885266
H	-1.387384	2.601584	-0.426646

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	1.216109
O2	C21	1.422438
O2	C20	1.329315
O3	C20	1.219989
N4	C14	1.424767
N4	C10	1.404300
N4	C13	1.382955
N5	C9	1.449296
N5	C14	1.329293
N5	H28	1.017935
N6	C12	1.377119
N6	C13	1.341578
N6	H39	1.010510
N7	C20	1.358191
N7	C13	1.303769
C8	C9	1.524425
C8	C11	1.523546
C8	H23	1.094264
C8	H22	1.094206
C9	H24	1.090912
C9	H25	1.089819
C10	C12	1.393527
C10	C15	1.386954
C11	C17	1.521012
C11	H27	1.094705
C11	H26	1.093992
C12	C16	1.381228
C15	C18	1.390308
C15	H29	1.076663
C16	C19	1.386975
C16	H30	1.081492
C17	H33	1.091782
C17	H31	1.091754
C17	H32	1.090984
C18	C19	1.391971
C18	H34	1.081676
C19	H35	1.081621
C21	H36	1.090837
C21	H38	1.090810
C21	H37	1.086995

Solvation input


CPCM Dielectric	-0.02495850Eh
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	-989.20850589	Eh
Nuclear Repulsion	1700.62459852	Eh
Electronic Energy	-2689.83310441	Eh
One Electron Energy	-4724.04136783	Eh
Two Electron Energy	2034.20826342	Eh
Potential Energy	-1974.24055605	Eh
Kinetic Energy	985.03205017	Eh
Virial Ratio	2.00423992
Dispersion correction	-0.016240648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.56723	-20.42528	0.14195
y	-9.13292	10.16664	1.03372
z	-5.70151	5.55500	-0.14650
μ [Debye]			2.67819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20850589	Eh
Final Single Point Energy	-989.22474654
CPCM Dielectric	-0.0249585	Eh
Nuclear Repulsion	1700.62459852	Eh
Dispersion correction	-0.016240648	Eh

Report data

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