benomyl_CONF71_gas

Title:	benomyl_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251931
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF71_gas
O	-0.463315	-2.648635	-0.721457
O	2.576231	2.712029	-0.103709
O	0.511265	3.453525	0.328499
N	-0.727322	-0.419803	-0.339134
N	1.356499	-1.311012	-0.905096
N	-1.390913	1.605078	0.180306
N	0.941449	1.246363	-0.227010
C	2.807313	-3.134951	0.021465
C	2.283661	-2.382036	-1.198388
C	-2.116869	-0.474946	-0.152135
C	3.817385	-2.387725	0.889279
C	-2.522698	0.818298	0.173600
C	-0.302465	0.875295	-0.128263
C	0.069050	-1.564501	-0.667662
C	-3.045297	-1.499704	-0.241535
C	-3.842983	1.141028	0.418978
C	3.279601	-1.189858	1.663755
C	-4.374294	-1.178284	0.004363
C	-4.771170	0.114660	0.328771
C	1.263128	2.544066	0.025500
C	3.077788	4.015575	0.133451
H	3.285487	-4.046231	-0.349259
H	1.959971	-3.469177	0.625904
H	1.797904	-3.085796	-1.874902
H	3.116657	-1.940341	-1.749391
H	4.230766	-3.103192	1.604943
H	4.662653	-2.072380	0.269164
H	1.683224	-0.355944	-0.777107
H	-2.753716	-2.506004	-0.488951
H	-4.139487	2.150572	0.669217
H	4.023511	-0.833960	2.377337
H	3.025369	-0.344969	1.025769
H	2.384364	-1.453555	2.229320
H	-5.117792	-1.960874	-0.059457
H	-5.815753	0.325088	0.512672
H	2.663814	4.744981	-0.563942
H	2.871777	4.352979	1.150007
H	4.153106	3.951184	-0.011705
H	-1.298644	2.592407	0.378077

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	1.208988
O2	C21	1.416699
O2	C20	1.330092
O3	C20	1.218287
N4	C14	1.432645
N4	C10	1.403157
N4	C13	1.379220
N5	C9	1.446631
N5	C14	1.333475
N5	H28	1.017490
N6	C12	1.378407
N6	C13	1.346298
N6	H39	1.011160
N7	C20	1.360614
N7	C13	1.301831
C8	C11	1.526988
C8	C9	1.526150
C8	H22	1.093855
C8	H23	1.093180
C9	H25	1.092054
C9	H24	1.090371
C10	C12	1.394016
C10	C15	1.385677
C11	C17	1.524438
C11	H27	1.094743
C11	H26	1.093139
C12	C16	1.381129
C15	C18	1.389248
C15	H29	1.076510
C16	C19	1.386759
C16	H30	1.081533
C17	H33	1.091260
C17	H31	1.090534
C17	H32	1.088806
C18	C19	1.390847
C18	H34	1.081346
C19	H35	1.081320
C21	H36	1.090763
C21	H37	1.090719
C21	H38	1.086980

Total SCF energy

	Value	Units
Total Energy	-989.18385018	Eh
Nuclear Repulsion	1719.88795442	Eh
Electronic Energy	-2709.07180460	Eh
One Electron Energy	-4762.21871891	Eh
Two Electron Energy	2053.14691431	Eh
Potential Energy	-1974.25497440	Eh
Kinetic Energy	985.07112422	Eh
Virial Ratio	2.00417505
Dispersion correction	-0.017346486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.74268	-18.62715	0.11553
y	-7.32979	7.96640	0.63661
z	4.98206	-4.86914	0.11291
μ [Debye]			1.66942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18385018	Eh
Nuclear Repulsion	1719.88795442	Eh
Dispersion correction	-0.017346486	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License