benomyl_CONF19_water

Title:	benomyl_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251844
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_CONF19_water
O	-0.731483	-2.695018	-0.686629
O	2.568743	2.428912	0.161607
O	0.548757	3.307236	0.560253
N	-0.912319	-0.449463	-0.391690
N	1.131144	-1.423518	-0.947884
N	-1.495953	1.576754	0.208821
N	0.834479	1.111188	-0.121107
C	2.865509	-2.775230	0.192193
C	2.074618	-2.516729	-1.082554
C	-2.311910	-0.441927	-0.270697
C	3.772133	-1.618572	0.596041
C	-2.663048	0.851169	0.108346
C	-0.435517	0.813067	-0.091189
C	-0.154538	-1.622241	-0.676415
C	-3.293017	-1.401083	-0.471882
C	-3.972512	1.240390	0.312312
C	4.563764	-1.912147	1.860675
C	-4.613319	-1.015974	-0.269136
C	-4.952124	0.277747	0.118635
C	1.240990	2.356768	0.228500
C	3.169846	3.676240	0.494818
H	3.473642	-3.670153	0.031455
H	2.172724	-3.013123	1.005451
H	1.537895	-3.412619	-1.386710
H	2.756138	-2.268714	-1.898022
H	4.461899	-1.400900	-0.225099
H	3.184016	-0.708634	0.748039
H	1.490836	-0.483643	-0.790917
H	-3.064040	-2.409047	-0.773003
H	-4.217655	2.251290	0.607077
H	3.902079	-2.094242	2.709360
H	5.193329	-2.795468	1.739125
H	5.214723	-1.078172	2.125268
H	-5.395478	-1.747584	-0.418851
H	-5.990838	0.538101	0.268615
H	2.845390	4.473908	-0.173612
H	2.961565	3.962875	1.525693
H	4.240235	3.531014	0.377940
H	-1.403917	2.549509	0.467411

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	1.218122
O2	C21	1.424142
O2	C20	1.331393
O3	C20	1.221735
N4	C14	1.425029
N4	C10	1.404831
N4	C13	1.382615
N5	C9	1.450307
N5	C14	1.328971
N5	H28	1.018520
N6	C12	1.377926
N6	C13	1.340801
N6	H39	1.010738
N7	C20	1.356077
N7	C13	1.304861
C8	C11	1.524112
C8	C9	1.522272
C8	H23	1.094501
C8	H22	1.093869
C9	H25	1.091315
C9	H24	1.087751
C10	C12	1.392504
C10	C15	1.386732
C11	C17	1.520581
C11	H26	1.094271
C11	H27	1.094062
C12	C16	1.381228
C15	C18	1.390184
C15	H29	1.076613
C16	C19	1.387023
C16	H30	1.081157
C17	H32	1.091505
C17	H31	1.091445
C17	H33	1.090537
C18	C19	1.392433
C18	H34	1.081407
C19	H35	1.081298
C21	H36	1.090112
C21	H37	1.090066
C21	H38	1.086501

Solvation input


CPCM Dielectric	-0.03028133Eh
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	-989.19794524	Eh
Nuclear Repulsion	1703.79935667	Eh
Electronic Energy	-2692.99730190	Eh
One Electron Energy	-4730.43174530	Eh
Two Electron Energy	2037.43444340	Eh
Potential Energy	-1974.22630186	Eh
Kinetic Energy	985.02835662	Eh
Virial Ratio	2.00423296
Dispersion correction	-0.016460667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.01166	-21.84653	0.16514
y	-7.42792	8.51528	1.08736
z	5.47089	-5.34873	0.12217
μ [Debye]			2.81274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19794524	Eh
Final Single Point Energy	-989.2144059
CPCM Dielectric	-0.03028133	Eh
Nuclear Repulsion	1703.79935667	Eh
Dispersion correction	-0.016460667	Eh

Report data

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