benomyl_CONF44_water

Title:	benomyl_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251816
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_CONF44_water
O	-0.758642	-2.790762	-0.355653
O	2.632580	2.238103	0.503470
O	0.648829	3.267556	0.355004
N	-0.920416	-0.558461	0.050422
N	1.069529	-1.699697	0.438150
N	-1.451467	1.568605	0.073348
N	0.854855	0.960858	0.346611
C	2.955218	-2.655508	-0.854192
C	2.012509	-2.795189	0.334282
C	-2.310211	-0.478976	-0.129238
C	3.742267	-1.346820	-0.898364
C	-2.629652	0.876438	-0.107149
C	-0.415638	0.722373	0.173599
C	-0.186812	-1.781438	0.015050
C	-3.307235	-1.430638	-0.278635
C	-3.924463	1.339254	-0.237572
C	4.539289	-1.049743	0.364368
C	-4.612789	-0.971508	-0.410640
C	-4.920627	0.386342	-0.393067
C	1.305829	2.238442	0.396890
C	3.278755	3.504656	0.559069
H	2.383750	-2.765519	-1.779810
H	3.651094	-3.498553	-0.816301
H	2.579658	-2.834315	1.265208
H	1.466276	-3.733778	0.270774
H	4.423384	-1.389980	-1.751417
H	3.068621	-0.510261	-1.102331
H	1.433121	-0.758746	0.588804
H	-3.099058	-2.487003	-0.294135
H	-4.146213	2.397299	-0.215089
H	3.897364	-0.870015	1.228616
H	5.208197	-1.874391	0.618998
H	5.151825	-0.156941	0.235725
H	-5.407652	-1.694877	-0.530558
H	-5.948706	0.704212	-0.499186
H	4.343805	3.294152	0.605283
H	3.076093	4.104228	-0.328747
H	2.990617	4.068590	1.446641
H	-1.337989	2.571040	0.129473

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	1.217844
O2	C21	1.422951
O2	C20	1.331025
O3	C20	1.221671
N4	C14	1.426569
N4	C10	1.403612
N4	C13	1.382212
N5	C9	1.449173
N5	C14	1.328190
N5	H28	1.019943
N6	C12	1.378330
N6	C13	1.341306
N6	H39	1.010398
N7	C20	1.355775
N7	C13	1.304209
C8	C11	1.527764
C8	C9	1.523378
C8	H23	1.093803
C8	H22	1.093365
C9	H24	1.090785
C9	H25	1.087820
C10	C12	1.392723
C10	C15	1.386375
C11	C17	1.522495
C11	H27	1.093267
C11	H26	1.092466
C12	C16	1.381211
C15	C18	1.390215
C15	H29	1.076794
C16	C19	1.387286
C16	H30	1.081267
C17	H32	1.091933
C17	H31	1.091464
C17	H33	1.090342
C18	C19	1.392419
C18	H34	1.081411
C19	H35	1.081318
C21	H38	1.090334
C21	H37	1.090310
C21	H36	1.086637

Solvation input


CPCM Dielectric	-0.02953308Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.19564678	Eh
Nuclear Repulsion	1721.68291523	Eh
Electronic Energy	-2710.87856201	Eh
One Electron Energy	-4766.19098200	Eh
Two Electron Energy	2055.31241999	Eh
Potential Energy	-1974.22571370	Eh
Kinetic Energy	985.03006692	Eh
Virial Ratio	2.00422889
Dispersion correction	-0.017723130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.05143	-21.85038	0.20105
y	-5.08126	6.16322	1.08197
z	-0.98855	1.20682	0.21827
μ [Debye]			2.85171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19564678	Eh
Final Single Point Energy	-989.21336991
CPCM Dielectric	-0.02953308	Eh
Nuclear Repulsion	1721.68291523	Eh
Dispersion correction	-0.017723130	Eh

Report data

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