benomyl_CONF3_octanol

Title:	benomyl_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397177
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF3_octanol
O	-0.388265	-2.576184	-0.769809
O	2.504393	2.835183	-0.112689
O	0.440060	3.536399	0.389696
N	-0.720760	-0.362949	-0.385247
N	1.392999	-1.179886	-0.934842
N	-1.451822	1.618154	0.200493
N	0.890322	1.353906	-0.241025
C	3.504693	-2.113190	-0.086244
C	2.412532	-2.185940	-1.147634
C	-2.106872	-0.475822	-0.189892
C	3.017934	-2.286832	1.348564
C	-2.552880	0.790892	0.181484
C	-0.342474	0.943498	-0.138445
C	0.116363	-1.471135	-0.711694
C	-3.005656	-1.525925	-0.304802
C	-3.878749	1.064041	0.457380
C	2.365895	-3.633097	1.629515
C	-4.341430	-1.256938	-0.029694
C	-4.774957	0.011004	0.346950
C	1.197269	2.645632	0.041877
C	3.007894	4.138203	0.156179
H	4.025759	-1.155053	-0.177139
H	4.245547	-2.882762	-0.322743
H	1.944462	-3.167938	-1.162407
H	2.856908	-2.036993	-2.134477
H	3.873869	-2.157801	2.016114
H	2.322857	-1.481157	1.602452
H	1.678756	-0.208469	-0.813121
H	-2.700338	-2.517124	-0.593544
H	-4.199425	2.056058	0.745439
H	3.037174	-4.459104	1.384255
H	2.105449	-3.726806	2.684981
H	1.446368	-3.776786	1.060501
H	-5.059594	-2.061706	-0.112190
H	-5.822864	0.179458	0.555719
H	4.079741	4.085069	-0.017980
H	2.578195	4.886860	-0.510605
H	2.832328	4.436463	1.190573
H	-1.435203	2.601844	0.431971

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	1.216207
O2	C21	1.422556
O2	C20	1.329810
O3	C20	1.219758
N4	C14	1.426681
N4	C10	1.404354
N4	C13	1.382322
N5	H28	1.019865
N5	C9	1.448058
N5	C14	1.328315
N6	H39	1.010695
N6	C13	1.341899
N6	C12	1.377335
N7	C20	1.357500
N7	C13	1.303358
C8	H22	1.094440
C8	C11	1.525044
C8	C9	1.524683
C8	H23	1.094092
C9	H24	1.087947
C9	H25	1.092481
C10	C15	1.386987
C10	C12	1.393344
C11	C17	1.522011
C11	H26	1.093113
C11	H27	1.093939
C12	C16	1.381542
C15	C18	1.390083
C15	H29	1.076599
C16	H30	1.081623
C16	C19	1.387181
C17	H31	1.092271
C17	H32	1.091156
C17	H33	1.090850
C18	C19	1.391935
C18	H34	1.081766
C19	H35	1.081698
C21	H36	1.087203
C21	H38	1.090758
C21	H37	1.090747

Solvation input


CPCM Dielectric	-0.02427949Eh
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	-989.20649492	Eh
Nuclear Repulsion	1713.44991368	Eh
Electronic Energy	-2702.65640860	Eh
One Electron Energy	-4749.75359473	Eh
Two Electron Energy	2047.09718614	Eh
Potential Energy	-1974.23998203	Eh
Kinetic Energy	985.03348711	Eh
Virial Ratio	2.00423641
Dispersion correction	-0.016936471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.99401	-16.85695	0.13706
y	-10.90641	11.93732	1.03091
z	5.59337	-5.36849	0.22488
μ [Debye]			2.70452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20649492	Eh
Final Single Point Energy	-989.22343139
CPCM Dielectric	-0.02427949	Eh
Nuclear Repulsion	1713.44991368	Eh
Dispersion correction	-0.016936471	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License