benomyl_CONF1_water

Title:	benomyl_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397169
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_CONF1_water
O	-0.329399	-2.567672	-0.759226
O	2.496771	2.905598	-0.126829
O	0.412467	3.566748	0.345737
N	-0.673813	-0.362259	-0.354323
N	1.432129	-1.151862	-0.974808
N	-1.428926	1.619319	0.203008
N	0.918165	1.378108	-0.226990
C	3.462500	-2.153229	0.006486
C	2.468147	-2.151635	-1.148347
C	-2.060117	-0.488720	-0.155783
C	2.867103	-2.451496	1.377995
C	-2.519538	0.778380	0.194320
C	-0.312742	0.953328	-0.123474
C	0.167821	-1.456989	-0.705136
C	-2.950595	-1.548752	-0.246923
C	-3.847062	1.047739	0.463641
C	2.241128	-3.833427	1.498981
C	-4.288611	-1.285271	0.023200
C	-4.734784	-0.013551	0.372726
C	1.192767	2.683064	0.023358
C	2.960778	4.232992	0.100424
H	3.969571	-1.184326	0.035516
H	4.234252	-2.892380	-0.227073
H	2.003512	-3.127075	-1.273272
H	3.000114	-1.938889	-2.076937
H	3.664119	-2.354411	2.119380
H	2.128313	-1.687636	1.637761
H	1.716926	-0.186477	-0.819131
H	-2.642684	-2.544884	-0.513427
H	-4.172512	2.043018	0.732370
H	1.921641	-4.027787	2.523524
H	1.363749	-3.945224	0.861740
H	2.951740	-4.615301	1.223313
H	-4.998612	-2.098288	-0.041710
H	-5.784042	0.150440	0.575880
H	2.506305	4.943767	-0.589933
H	2.775258	4.556617	1.124651
H	4.032754	4.206306	-0.073856
H	-1.421559	2.606325	0.420929

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	1.218101
O2	C21	1.424402
O2	C20	1.331354
O3	C20	1.222168
N4	C14	1.424729
N4	C10	1.406147
N4	C13	1.383630
N5	H28	1.018486
N5	C9	1.450171
N5	C14	1.328270
N6	H39	1.010804
N6	C13	1.340150
N6	C12	1.377203
N7	C20	1.356831
N7	C13	1.306249
C8	H23	1.093844
C8	C9	1.523936
C8	C11	1.524630
C8	H22	1.093955
C9	H25	1.091114
C9	H24	1.087647
C10	C15	1.387417
C10	C12	1.392545
C11	H26	1.092846
C11	C17	1.521912
C11	H27	1.093970
C12	C16	1.381089
C15	C18	1.390207
C15	H29	1.076156
C16	H30	1.081070
C16	C19	1.386597
C17	H32	1.090123
C17	H33	1.091920
C17	H31	1.090659
C18	C19	1.392304
C18	H34	1.081347
C19	H35	1.081252
C21	H38	1.086378
C21	H37	1.090042
C21	H36	1.090110

Solvation input


CPCM Dielectric	-0.02946506Eh
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	-989.19711969	Eh
Nuclear Repulsion	1713.58563874	Eh
Electronic Energy	-2702.78275843	Eh
One Electron Energy	-4750.11505568	Eh
Two Electron Energy	2047.33229725	Eh
Potential Energy	-1974.22555645	Eh
Kinetic Energy	985.02843676	Eh
Virial Ratio	2.00423204
Dispersion correction	-0.016980692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.34859	-16.23996	0.10863
y	-11.44253	12.52166	1.07912
z	5.37586	-5.11923	0.25663
μ [Debye]			2.83289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19711969	Eh
Final Single Point Energy	-989.21410038
CPCM Dielectric	-0.02946506	Eh
Nuclear Repulsion	1713.58563874	Eh
Dispersion correction	-0.016980692	Eh

Report data

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