benomyl_CONF75_gas

Title:	benomyl_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251927
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_CONF75_gas
O	-0.445373	-2.445061	0.462925
O	2.336463	3.094209	0.289764
O	0.253714	3.750784	-0.188764
N	-0.799484	-0.214898	0.175915
N	1.311848	-1.040047	0.739234
N	-1.547992	1.805449	-0.235303
N	0.786105	1.534532	0.225560
C	2.919696	-2.633699	-0.278796
C	2.285901	-2.077573	0.990787
C	-2.178315	-0.324430	-0.061676
C	3.964216	-3.701235	0.019027
C	-2.638039	0.966280	-0.318606
C	-0.433789	1.110700	0.062294
C	0.040293	-1.337974	0.467245
C	-3.056586	-1.396178	-0.073435
C	-3.963542	1.240599	-0.592945
C	4.614083	-4.254693	-1.240642
C	-4.390900	-1.123647	-0.348584
C	-4.841340	0.167111	-0.604281
C	1.042972	2.863407	0.084493
C	2.768891	4.438300	0.175954
H	3.377791	-1.815436	-0.843221
H	2.135163	-3.051728	-0.915315
H	3.056076	-1.648302	1.634948
H	1.814018	-2.882015	1.556399
H	4.735916	-3.286308	0.675169
H	3.498857	-4.517657	0.579340
H	1.602811	-0.067803	0.651220
H	-2.724057	-2.401426	0.120719
H	-4.301112	2.249158	-0.789406
H	5.353967	-5.020048	-1.006107
H	3.872521	-4.704759	-1.902140
H	5.120146	-3.468234	-1.802669
H	-5.095316	-1.943954	-0.363927
H	-5.888061	0.338409	-0.814833
H	2.603591	4.836294	-0.826150
H	2.269308	5.090129	0.893782
H	3.835597	4.426045	0.384961
H	-1.498342	2.807116	-0.365395

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	1.208938
O2	C21	1.416519
O2	C20	1.329859
O3	C20	1.218620
N4	C14	1.432270
N4	C10	1.403432
N4	C13	1.379802
N5	C9	1.445171
N5	C14	1.334013
N5	H28	1.018658
N6	C12	1.378168
N6	C13	1.346361
N6	H39	1.011299
N7	C20	1.360805
N7	C13	1.301703
C8	C9	1.524078
C8	C11	1.522942
C8	H22	1.094523
C8	H23	1.093342
C9	H24	1.091965
C9	H25	1.090742
C10	C12	1.394020
C10	C15	1.385692
C11	C17	1.521647
C11	H26	1.094627
C11	H27	1.094100
C12	C16	1.381112
C15	C18	1.389379
C15	H29	1.076473
C16	C19	1.386735
C16	H30	1.081546
C17	H33	1.091097
C17	H32	1.090896
C17	H31	1.090047
C18	C19	1.390803
C18	H34	1.081361
C19	H35	1.081342
C21	H36	1.090842
C21	H37	1.090753
C21	H38	1.087058

Total SCF energy

	Value	Units
Total Energy	-989.18702721	Eh
Nuclear Repulsion	1670.59796115	Eh
Electronic Energy	-2659.78498835	Eh
One Electron Energy	-4663.60577682	Eh
Two Electron Energy	2003.82078846	Eh
Potential Energy	-1974.25708093	Eh
Kinetic Energy	985.07005372	Eh
Virial Ratio	2.00417937
Dispersion correction	-0.015264554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84280	-21.72795	0.11485
y	-14.73000	15.33819	0.60819
z	-2.80287	2.72274	-0.08013
μ [Debye]			1.58634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18702721	Eh
Final Single Point Energy	-989.20229176
Nuclear Repulsion	1670.59796115	Eh
Dispersion correction	-0.015264554	Eh

Report data

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