benomyl_CONF66_gas

Title:	benomyl_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397186
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_gas
O	-0.403673	-2.457951	-0.446374
O	2.353780	3.086565	-0.134430
O	0.235372	3.750669	0.129176
N	-0.782857	-0.221835	-0.252016
N	1.369160	-1.054885	-0.611286
N	-1.564126	1.805613	0.048219
N	0.802274	1.527603	-0.191783
C	2.874798	-2.621350	0.587369
C	2.361905	-2.096118	-0.747861
C	-2.177297	-0.328117	-0.137892
C	3.948715	-3.687003	0.412763
C	-2.657819	0.966991	0.049738
C	-0.428075	1.106141	-0.132623
C	0.079611	-1.349881	-0.439272
C	-3.053577	-1.400426	-0.185475
C	-4.002780	1.245022	0.195531
C	4.476427	-4.209095	1.740833
C	-4.407298	-1.124161	-0.039209
C	-4.878558	0.170868	0.148084
C	1.046421	2.858872	-0.050395
C	2.775126	4.432606	-0.000926
H	2.035605	-3.032173	1.155068
H	3.272565	-1.788393	1.175466
H	1.943797	-2.913917	-1.336159
H	3.188144	-1.680110	-1.328081
H	3.543855	-4.517950	-0.172415
H	4.777379	-3.279362	-0.174742
H	1.650901	-0.080199	-0.518743
H	-2.705508	-2.409021	-0.327748
H	-4.356169	2.257025	0.339248
H	5.240484	-4.972810	1.595818
H	4.920149	-3.406884	2.332465
H	3.676739	-4.651360	2.336617
H	-5.110395	-1.945059	-0.072521
H	-5.940139	0.344921	0.257798
H	2.354464	5.070920	-0.778901
H	2.507018	4.849080	0.970900
H	3.857735	4.416010	-0.097282
H	-1.523133	2.809687	0.163041

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	1.208897
O2	C21	1.416751
O2	C20	1.329697
O3	C20	1.218749
N4	C14	1.432272
N4	C10	1.403133
N4	C13	1.379726
N5	C9	1.445116
N5	H28	1.018801
N5	C14	1.333997
N6	C12	1.378207
N6	C13	1.346320
N6	H39	1.011449
N7	C20	1.360836
N7	C13	1.301879
C8	H23	1.094483
C8	C9	1.523735
C8	H22	1.093299
C8	C11	1.522958
C9	H25	1.091966
C9	H24	1.090736
C10	C15	1.385632
C10	C12	1.394063
C11	H27	1.094540
C11	H26	1.093992
C11	C17	1.521457
C12	C16	1.381114
C15	C18	1.389344
C15	H29	1.076410
C16	H30	1.081521
C16	C19	1.386739
C17	H32	1.091082
C17	H33	1.090898
C17	H31	1.089988
C18	C19	1.390778
C18	H34	1.081355
C19	H35	1.081335
C21	H37	1.090770
C21	H38	1.087015
C21	H36	1.090709

Total SCF energy

	Value	Units
Total Energy	-989.18703545	Eh
Nuclear Repulsion	1670.94363536	Eh
Electronic Energy	-2660.13067082	Eh
One Electron Energy	-4664.29728934	Eh
Two Electron Energy	2004.16661852	Eh
Potential Energy	-1974.25990045	Eh
Kinetic Energy	985.07286500	Eh
Virial Ratio	2.00417651
Dispersion correction	-0.015272315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.48587	-21.37741	0.10846
y	-14.59191	15.20366	0.61175
z	5.10453	-5.02985	0.07468
μ [Debye]			1.59057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18703545	Eh
Final Single Point Energy	-989.20230777
Nuclear Repulsion	1670.94363536	Eh
Dispersion correction	-0.015272315	Eh

Report data

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