benomyl_CONF33_octanol

Title:	benomyl_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251889
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_CONF33_octanol
O	-0.713440	-2.663776	-0.837153
O	2.559020	2.470314	0.100422
O	0.542119	3.319937	0.566422
N	-0.900630	-0.436626	-0.419174
N	1.158218	-1.388641	-0.948209
N	-1.495495	1.575875	0.212354
N	0.833998	1.138603	-0.154019
C	3.368327	-2.226549	-0.329468
C	2.113486	-2.457453	-1.159592
C	-2.297439	-0.444306	-0.280136
C	3.121126	-2.231066	1.173838
C	-2.656983	0.841203	0.119800
C	-0.430426	0.826058	-0.110467
C	-0.137988	-1.595981	-0.751530
C	-3.270374	-1.414218	-0.469691
C	-3.967824	1.211568	0.349953
C	4.388335	-1.972560	1.974027
C	-4.591413	-1.047181	-0.240386
C	-4.939050	0.238751	0.163633
C	1.235878	2.385421	0.201273
C	3.158383	3.712127	0.448962
H	3.832528	-1.279813	-0.627331
H	4.087504	-3.008362	-0.588855
H	1.653678	-3.408933	-0.893836
H	2.374730	-2.514661	-2.219600
H	2.376115	-1.472901	1.430436
H	2.689642	-3.193341	1.466131
H	1.505962	-0.440571	-0.804535
H	-3.031775	-2.417080	-0.780780
H	-4.221121	2.216408	0.659897
H	5.152391	-2.725819	1.771634
H	4.816492	-0.997380	1.732870
H	4.190932	-1.985900	3.046935
H	-5.367110	-1.787866	-0.381515
H	-5.978536	0.484824	0.333793
H	2.970060	3.976723	1.490296
H	4.227959	3.576824	0.308206
H	2.817549	4.524457	-0.194237
H	-1.410994	2.546306	0.481525

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	1.216003
O2	C21	1.422257
O2	C20	1.329693
O3	C20	1.219818
N4	C14	1.426950
N4	C10	1.403733
N4	C13	1.382303
N5	C9	1.448992
N5	C14	1.327337
N5	H28	1.020002
N6	C12	1.377448
N6	C13	1.341943
N6	H39	1.010609
N7	C20	1.357312
N7	C13	1.303207
C8	C11	1.523502
C8	C9	1.522185
C8	H22	1.095680
C8	H23	1.093494
C9	H25	1.093224
C9	H24	1.089662
C10	C12	1.393468
C10	C15	1.386818
C11	C17	1.520837
C11	H27	1.094343
C11	H26	1.093480
C12	C16	1.381465
C15	C18	1.390123
C15	H29	1.076772
C16	C19	1.387216
C16	H30	1.081632
C17	H32	1.091994
C17	H31	1.091853
C17	H33	1.090998
C18	C19	1.392014
C18	H34	1.081775
C19	H35	1.081683
C21	H36	1.090804
C21	H38	1.090758
C21	H37	1.087250

Solvation input


CPCM Dielectric	-0.02482946Eh
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	-989.20706572	Eh
Nuclear Repulsion	1704.21885437	Eh
Electronic Energy	-2693.42592009	Eh
One Electron Energy	-4731.19847978	Eh
Two Electron Energy	2037.77255969	Eh
Potential Energy	-1974.24306016	Eh
Kinetic Energy	985.03599444	Eh
Virial Ratio	2.00423444
Dispersion correction	-0.016338233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.52181	-21.32472	0.19710
y	-7.62224	8.63846	1.01621
z	5.93449	-5.72993	0.20455
μ [Debye]			2.68203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20706572	Eh
Final Single Point Energy	-989.22340395
CPCM Dielectric	-0.02482946	Eh
Nuclear Repulsion	1704.21885437	Eh
Dispersion correction	-0.016338233	Eh

Report data

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