benomyl_CONF67_octanol

Title:	benomyl_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251864
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_CONF67_octanol
O	-0.565086	-2.601419	0.783286
O	2.500899	2.738708	0.275643
O	0.477719	3.489841	-0.310979
N	-0.813872	-0.382590	0.358580
N	1.249176	-1.267591	1.001528
N	-1.458119	1.623370	-0.243139
N	0.853964	1.286019	0.294694
C	2.704354	-3.023969	0.012395
C	2.185556	-2.340404	1.272301
C	-2.192949	-0.451846	0.102649
C	3.449247	-2.085859	-0.928323
C	-2.583360	0.830344	-0.278291
C	-0.385316	0.912867	0.137240
C	-0.028015	-1.511949	0.728540
C	-3.127896	-1.474148	0.168500
C	-3.886324	1.147087	-0.609998
C	3.948615	-2.789716	-2.180957
C	-4.441257	-1.161338	-0.163183
C	-4.818804	0.122070	-0.547586
C	1.200143	2.576823	0.053468
C	3.034160	4.042684	0.076980
H	1.871129	-3.498583	-0.514272
H	3.369739	-3.834552	0.324889
H	3.015282	-1.898876	1.825472
H	1.719973	-3.070815	1.934458
H	2.797926	-1.256313	-1.218904
H	4.295650	-1.637833	-0.398024
H	1.590558	-0.318387	0.866085
H	-2.867562	-2.476649	0.462405
H	-4.161398	2.150699	-0.904922
H	4.633178	-3.604377	-1.936041
H	3.122034	-3.216396	-2.752777
H	4.480889	-2.101775	-2.839516
H	-5.186702	-1.943985	-0.119664
H	-5.850742	0.324745	-0.800600
H	2.578587	4.774276	0.745691
H	4.094497	3.969086	0.304941
H	2.916296	4.377839	-0.954307
H	-1.399206	2.606710	-0.468383

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	1.215889
O2	C21	1.422740
O2	C20	1.329487
O3	C20	1.219967
N4	C14	1.424743
N4	C10	1.404333
N4	C13	1.382339
N5	C9	1.449501
N5	C14	1.328702
N5	H28	1.017779
N6	C12	1.377060
N6	C13	1.341793
N6	H39	1.010526
N7	C20	1.358015
N7	C13	1.303783
C8	C9	1.524394
C8	C11	1.523111
C8	H23	1.094274
C8	H22	1.094029
C9	H24	1.090592
C9	H25	1.090284
C10	C12	1.393394
C10	C15	1.386926
C11	C17	1.521143
C11	H27	1.094688
C11	H26	1.093985
C12	C16	1.381329
C15	C18	1.390245
C15	H29	1.076644
C16	C19	1.387110
C16	H30	1.081611
C17	H31	1.091917
C17	H32	1.091911
C17	H33	1.090999
C18	C19	1.391921
C18	H34	1.081720
C19	H35	1.081660
C21	H36	1.090847
C21	H38	1.090767
C21	H37	1.087059

Solvation input


CPCM Dielectric	-0.02495625Eh
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	-989.20856384	Eh
Nuclear Repulsion	1699.37551435	Eh
Electronic Energy	-2688.58407819	Eh
One Electron Energy	-4721.55589780	Eh
Two Electron Energy	2032.97181961	Eh
Potential Energy	-1974.24380687	Eh
Kinetic Energy	985.03524303	Eh
Virial Ratio	2.00423672
Dispersion correction	-0.016179269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86743	-19.73906	0.12836
y	-10.07498	11.08964	1.01466
z	-5.98807	5.77312	-0.21495
μ [Debye]			2.65641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20856384	Eh
Final Single Point Energy	-989.22474311
CPCM Dielectric	-0.02495625	Eh
Nuclear Repulsion	1699.37551435	Eh
Dispersion correction	-0.016179269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License