benomyl_CONF48_water

Title:	benomyl_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251813
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_CONF48_water
O	-0.660037	-2.787038	0.088649
O	2.591027	2.414660	0.482106
O	0.598865	3.347830	0.065809
N	-0.869384	-0.524588	0.190487
N	1.144393	-1.569895	0.724425
N	-1.442266	1.574535	-0.074091
N	0.862983	1.065312	0.360682
C	2.717895	-2.909937	-0.655314
C	2.089945	-2.668757	0.711813
C	-2.253698	-0.501772	-0.043886
C	3.375078	-1.680265	-1.276197
C	-2.599154	0.837119	-0.206706
C	-0.394047	0.773809	0.168882
C	-0.111678	-1.724276	0.319329
C	-3.226556	-1.487912	-0.103137
C	-3.896235	1.249052	-0.442918
C	4.417254	-1.011871	-0.390207
C	-4.534432	-1.080197	-0.339456
C	-4.867757	0.260943	-0.509815
C	1.276362	2.354746	0.283116
C	3.197585	3.701795	0.431961
H	1.957651	-3.296913	-1.338932
H	3.460298	-3.704656	-0.538066
H	2.858058	-2.433095	1.447797
H	1.598096	-3.573762	1.065065
H	3.843030	-1.983027	-2.215742
H	2.609328	-0.949823	-1.551070
H	1.500194	-0.614574	0.742669
H	-2.999050	-2.532181	0.027243
H	-4.138640	2.295506	-0.566593
H	5.170285	-1.725895	-0.050341
H	4.936732	-0.219125	-0.929479
H	3.977399	-0.551270	0.496440
H	-5.310639	-1.831372	-0.391494
H	-5.896629	0.538282	-0.693721
H	4.256399	3.539065	0.614217
H	3.074981	4.169928	-0.544950
H	2.804216	4.365967	1.201852
H	-1.352025	2.578468	-0.141753

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	1.217938
O2	C21	1.423778
O2	C20	1.330989
O3	C20	1.221655
N4	C14	1.424770
N4	C10	1.404200
N4	C13	1.382840
N5	C9	1.449733
N5	C14	1.328778
N5	H28	1.019591
N6	C12	1.378317
N6	C13	1.341254
N6	H39	1.010249
N7	C20	1.356296
N7	C13	1.304563
C8	C11	1.526263
C8	C9	1.523655
C8	H23	1.093841
C8	H22	1.093186
C9	H24	1.089590
C9	H25	1.088915
C10	C12	1.392293
C10	C15	1.386519
C11	C17	1.522452
C11	H27	1.093377
C11	H26	1.092423
C12	C16	1.381269
C15	C18	1.390186
C15	H29	1.076687
C16	C19	1.387332
C16	H30	1.081259
C17	H31	1.091968
C17	H33	1.091682
C17	H32	1.090467
C18	C19	1.392402
C18	H34	1.081420
C19	H35	1.081349
C21	H38	1.090227
C21	H37	1.090200
C21	H36	1.086639

Solvation input


CPCM Dielectric	-0.02976917Eh
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	-989.19649791	Eh
Nuclear Repulsion	1722.70583678	Eh
Electronic Energy	-2711.90233469	Eh
One Electron Energy	-4768.26516119	Eh
Two Electron Energy	2056.36282650	Eh
Potential Energy	-1974.22782778	Eh
Kinetic Energy	985.03132987	Eh
Virial Ratio	2.00422846
Dispersion correction	-0.017645250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.94672	-20.80347	0.14325
y	-5.66527	6.76225	1.09697
z	-3.08236	3.07627	-0.00608
μ [Debye]			2.81200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19649791	Eh
Final Single Point Energy	-989.21414316
CPCM Dielectric	-0.02976917	Eh
Nuclear Repulsion	1722.70583678	Eh
Dispersion correction	-0.017645250	Eh

Report data

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