benomyl_CONF34_octanol

Title:	benomyl_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251888
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_CONF34_octanol
O	-0.815052	-2.785263	-0.267452
O	2.579447	2.289709	0.486052
O	0.593683	3.297681	0.265597
N	-0.953633	-0.538274	0.042836
N	1.063038	-1.664343	0.341797
N	-1.489337	1.586759	0.024449
N	0.817835	0.993776	0.307751
C	3.002604	-2.615788	-0.854561
C	1.987719	-2.776901	0.270757
C	-2.345047	-0.465352	-0.127026
C	3.863957	-1.357483	-0.768771
C	-2.667272	0.890348	-0.134488
C	-0.450270	0.745091	0.138751
C	-0.221869	-1.763566	0.019811
C	-3.341679	-1.421516	-0.251168
C	-3.963801	1.347241	-0.272594
C	4.693657	-1.258400	0.503679
C	-4.648368	-0.967780	-0.389026
C	-4.958684	0.389208	-0.402783
C	1.257454	2.277368	0.345801
C	3.215358	3.561135	0.527697
H	2.475123	-2.632023	-1.812340
H	3.649700	-3.498170	-0.842773
H	2.493809	-2.864138	1.234563
H	1.424846	-3.697921	0.134150
H	4.532151	-1.343457	-1.633498
H	3.240560	-0.463260	-0.867505
H	1.426668	-0.724987	0.499987
H	-3.130797	-2.477463	-0.242979
H	-4.189323	2.405107	-0.275954
H	4.075222	-1.160093	1.397922
H	5.324905	-2.139723	0.637485
H	5.349146	-0.386906	0.475636
H	-5.442449	-1.695588	-0.488882
H	-5.987909	0.702856	-0.514051
H	2.882404	4.156267	1.379044
H	4.278470	3.359297	0.633297
H	3.053457	4.127620	-0.390366
H	-1.376102	2.590355	0.062412

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	1.215833
O2	C21	1.422196
O2	C20	1.329469
O3	C20	1.219862
N4	C14	1.427357
N4	C10	1.403639
N4	C13	1.381883
N5	C9	1.448402
N5	C14	1.328347
N5	H28	1.019628
N6	C12	1.377599
N6	C13	1.342062
N6	H39	1.010677
N7	C20	1.357321
N7	C13	1.303263
C8	C11	1.527292
C8	C9	1.523906
C8	H23	1.094290
C8	H22	1.093545
C9	H24	1.092089
C9	H25	1.088010
C10	C12	1.393487
C10	C15	1.386700
C11	C17	1.522284
C11	H27	1.094535
C11	H26	1.092901
C12	C16	1.381598
C15	C18	1.390078
C15	H29	1.076830
C16	C19	1.387288
C16	H30	1.081643
C17	H32	1.092295
C17	H31	1.091694
C17	H33	1.090850
C18	C19	1.392085
C18	H34	1.081776
C19	H35	1.081693
C21	H38	1.090851
C21	H36	1.090794
C21	H37	1.087243

Solvation input


CPCM Dielectric	-0.02409452Eh
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	-989.20587883	Eh
Nuclear Repulsion	1714.43741921	Eh
Electronic Energy	-2703.64329805	Eh
One Electron Energy	-4751.65412441	Eh
Two Electron Energy	2048.01082637	Eh
Potential Energy	-1974.23765489	Eh
Kinetic Energy	985.03177606	Eh
Virial Ratio	2.00423753
Dispersion correction	-0.017196256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.67196	-22.44486	0.22710
y	-5.53653	6.56635	1.02981
z	-0.58968	0.73054	0.14086
μ [Debye]			2.70428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20587883	Eh
Final Single Point Energy	-989.22307509
CPCM Dielectric	-0.02409452	Eh
Nuclear Repulsion	1714.43741921	Eh
Dispersion correction	-0.017196256	Eh

Report data

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