benomyl_CONF66_water

Title:	benomyl_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397155
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_CONF66_water
O	-0.576526	-2.524273	-0.420859
O	2.411888	2.866722	-0.022356
O	0.332183	3.647508	0.249528
N	-0.875998	-0.276255	-0.277615
N	1.234845	-1.185821	-0.676689
N	-1.586549	1.766416	0.077359
N	0.774299	1.406860	-0.146970
C	2.919651	-2.519120	0.557222
C	2.217299	-2.246607	-0.765299
C	-2.277317	-0.336146	-0.189460
C	3.990090	-3.593517	0.420980
C	-2.708854	0.968715	0.033351
C	-0.477010	1.037407	-0.111800
C	-0.052410	-1.424961	-0.455926
C	-3.199761	-1.366098	-0.298504
C	-4.042364	1.303612	0.164821
C	4.744495	-3.836261	1.718900
C	-4.544064	-1.036135	-0.168808
C	-4.963179	0.271517	0.060946
C	1.090410	2.712097	0.044688
C	2.922135	4.183302	0.164083
H	2.181683	-2.820442	1.306733
H	3.374973	-1.592475	0.920145
H	1.735601	-3.150343	-1.135783
H	2.948856	-1.951420	-1.518485
H	3.529217	-4.526556	0.083994
H	4.697016	-3.303290	-0.361929
H	1.555738	-0.224256	-0.585963
H	-2.908817	-2.386820	-0.477817
H	-4.348500	2.325963	0.338438
H	5.500289	-4.613621	1.601427
H	5.253858	-2.931405	2.055333
H	4.070891	-4.150313	2.518151
H	-5.280775	-1.823530	-0.250544
H	-6.018283	0.487434	0.157738
H	2.557512	4.871041	-0.599097
H	2.676172	4.576261	1.150733
H	4.001864	4.099392	0.076546
H	-1.559540	2.765730	0.224499

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	1.218365
O2	C21	1.424252
O2	C20	1.332182
O3	C20	1.221418
N4	C10	1.405366
N4	C14	1.424646
N4	C13	1.382893
N5	H28	1.017748
N5	C9	1.448563
N5	C14	1.327761
N6	H39	1.010449
N6	C13	1.341012
N6	C12	1.377618
N7	C20	1.356578
N7	C13	1.305185
C8	H23	1.094396
C8	C9	1.522046
C8	H22	1.094147
C8	C11	1.522738
C9	H25	1.090688
C9	H24	1.089050
C10	C15	1.386937
C10	C12	1.392311
C11	H27	1.094040
C11	H26	1.093858
C11	C17	1.520739
C12	C16	1.381191
C15	H29	1.076418
C15	C18	1.390269
C16	H30	1.081232
C16	C19	1.387051
C17	H32	1.091514
C17	H33	1.091409
C17	H31	1.090556
C18	C19	1.392264
C18	H34	1.081395
C19	H35	1.081311
C21	H37	1.090134
C21	H38	1.086517
C21	H36	1.090128

Solvation input


CPCM Dielectric	-0.03091377Eh
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	-989.19913919	Eh
Nuclear Repulsion	1670.50683114	Eh
Electronic Energy	-2659.70597034	Eh
One Electron Energy	-4663.86041791	Eh
Two Electron Energy	2004.15444757	Eh
Potential Energy	-1974.22769308	Eh
Kinetic Energy	985.02855389	Eh
Virial Ratio	2.00423397
Dispersion correction	-0.015288499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.52322	-22.40923	0.11399
y	-13.55020	14.61449	1.06430
z	5.02554	-5.00670	0.01884
μ [Debye]			2.72112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19913919	Eh
Final Single Point Energy	-989.21442769
CPCM Dielectric	-0.03091377	Eh
Nuclear Repulsion	1670.50683114	Eh
Dispersion correction	-0.015288499	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License