benomyl_CONF26_octanol

Title:	benomyl_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251896
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF26_octanol
O	-0.449343	-2.543086	-0.900738
O	2.490496	2.836091	-0.069034
O	0.423522	3.532388	0.424183
N	-0.749975	-0.347609	-0.404910
N	1.351921	-1.166991	-0.996398
N	-1.463482	1.629225	0.218527
N	0.877136	1.353594	-0.219296
C	3.290680	-2.407257	-0.097434
C	2.353968	-2.174854	-1.276398
C	-2.138406	-0.450437	-0.214542
C	2.603027	-2.952424	1.146616
C	-2.571970	0.813924	0.179979
C	-0.360384	0.951022	-0.130058
C	0.071076	-1.450273	-0.786210
C	-3.051590	-1.486751	-0.345670
C	-3.894119	1.100966	0.458294
C	3.576834	-3.195752	2.289785
C	-4.384248	-1.204253	-0.067720
C	-4.803915	0.062662	0.328137
C	1.183104	2.643593	0.073373
C	2.989177	4.141377	0.197818
H	3.805498	-1.471106	0.143826
H	4.067532	-3.104792	-0.425421
H	1.857326	-3.101857	-1.559890
H	2.930887	-1.845532	-2.142822
H	1.830901	-2.253547	1.480281
H	2.086787	-3.884700	0.898700
H	1.656792	-0.210252	-0.824305
H	-2.763682	-2.478771	-0.648760
H	-4.200019	2.092673	0.762412
H	3.064996	-3.584526	3.171379
H	4.347448	-3.917915	2.013109
H	4.081635	-2.273655	2.585245
H	-5.111996	-1.998723	-0.164080
H	-5.850070	0.241549	0.536607
H	2.564384	4.884209	-0.478682
H	2.801708	4.446384	1.227989
H	4.062606	4.088165	0.034832
H	-1.435020	2.608344	0.468643

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	1.215810
O2	C21	1.422556
O2	C20	1.329138
O3	C20	1.220651
N4	C14	1.426668
N4	C10	1.405188
N4	C13	1.383390
N5	C9	1.448546
N5	C14	1.328530
N5	H28	1.018780
N6	C12	1.376571
N6	C13	1.341006
N6	H39	1.010961
N7	C20	1.357707
N7	C13	1.304409
C8	C9	1.523613
C8	C11	1.522411
C8	H22	1.095273
C8	H23	1.094363
C9	H25	1.091778
C9	H24	1.089200
C10	C12	1.393640
C10	C15	1.387460
C11	C17	1.521297
C11	H27	1.094123
C11	H26	1.093590
C12	C16	1.381279
C15	C18	1.390338
C15	H29	1.076503
C16	C19	1.386631
C16	H30	1.081455
C17	H33	1.091963
C17	H32	1.091749
C17	H31	1.091023
C18	C19	1.392084
C18	H34	1.081705
C19	H35	1.081619
C21	H36	1.090826
C21	H37	1.090608
C21	H38	1.087035

Solvation input


CPCM Dielectric	-0.02492204Eh
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	-989.20776771	Eh
Nuclear Repulsion	1698.58802385	Eh
Electronic Energy	-2687.79579156	Eh
One Electron Energy	-4720.02128162	Eh
Two Electron Energy	2032.22549005	Eh
Potential Energy	-1974.23842067	Eh
Kinetic Energy	985.03065296	Eh
Virial Ratio	2.00424059
Dispersion correction	-0.016158652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.73238	-18.61623	0.11614
y	-11.12080	12.10433	0.98354
z	6.63386	-6.39683	0.23703
μ [Debye]			2.58841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20776771	Eh
CPCM Dielectric	-0.02492204	Eh
Nuclear Repulsion	1698.58802385	Eh
Dispersion correction	-0.016158652	Eh

Report data

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