benomyl_CONF65_gas

Title:	benomyl_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251937
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_CONF65_gas
O	-0.513199	-2.478909	0.422371
O	2.351360	3.018306	0.275814
O	0.273391	3.710435	-0.172656
N	-0.840050	-0.238828	0.186993
N	1.255929	-1.097776	0.753298
N	-1.558310	1.795091	-0.212094
N	0.773361	1.485488	0.235298
C	2.961811	-2.574369	-0.277506
C	2.225609	-2.143109	0.985674
C	-2.221182	-0.325351	-0.045193
C	4.011638	-3.641141	0.004542
C	-2.662006	0.973683	-0.293749
C	-0.453984	1.081366	0.077098
C	-0.015300	-1.378183	0.460172
C	-3.117430	-1.382098	-0.053403
C	-3.984601	1.270914	-0.557847
C	4.786434	-4.047567	-1.240545
C	-4.449050	-1.086518	-0.317938
C	-4.880116	0.212081	-0.566729
C	1.051254	2.809680	0.089183
C	2.805646	4.354146	0.148583
H	3.437198	-1.700930	-0.735073
H	2.235851	-2.950408	-1.003739
H	2.940287	-1.768222	1.721681
H	1.724209	-2.998116	1.439248
H	4.710215	-3.275247	0.763760
H	3.528012	-4.521092	0.439035
H	1.557257	-0.127399	0.677140
H	-2.800926	-2.393597	0.134930
H	-4.305871	2.285957	-0.748185
H	4.122271	-4.448314	-2.007601
H	5.311758	-3.195415	-1.674637
H	5.529543	-4.812765	-1.016133
H	-5.166858	-1.895183	-0.329866
H	-5.925388	0.401099	-0.769197
H	2.336352	5.016173	0.877324
H	3.876823	4.322430	0.330690
H	2.622666	4.753431	-0.849855
H	-1.491861	2.796470	-0.337829

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	1.208689
O2	C21	1.416698
O2	C20	1.329899
O3	C20	1.218602
N4	C14	1.432819
N4	C10	1.403183
N4	C13	1.379868
N5	C9	1.444645
N5	C14	1.334382
N5	H28	1.018936
N6	C12	1.378232
N6	C13	1.346318
N6	H39	1.011427
N7	C20	1.360904
N7	C13	1.301813
C8	C9	1.524337
C8	C11	1.523053
C8	H22	1.094649
C8	H23	1.093544
C9	H24	1.092251
C9	H25	1.090031
C10	C12	1.394129
C10	C15	1.385656
C11	C17	1.521753
C11	H26	1.094669
C11	H27	1.094071
C12	C16	1.381069
C15	C18	1.389445
C15	H29	1.076464
C16	C19	1.386778
C16	H30	1.081552
C17	H32	1.091130
C17	H31	1.090910
C17	H33	1.090000
C18	C19	1.390710
C18	H34	1.081355
C19	H35	1.081349
C21	H38	1.090774
C21	H36	1.090679
C21	H37	1.087009

Total SCF energy

	Value	Units
Total Energy	-989.18697842	Eh
Nuclear Repulsion	1670.48759848	Eh
Electronic Energy	-2659.67457689	Eh
One Electron Energy	-4663.37652853	Eh
Two Electron Energy	2003.70195164	Eh
Potential Energy	-1974.25619376	Eh
Kinetic Energy	985.06921535	Eh
Virial Ratio	2.00418018
Dispersion correction	-0.015241226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.43860	-22.30384	0.13476
y	-14.12515	14.73501	0.60986
z	-2.86802	2.80633	-0.06169
μ [Debye]			1.59527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18697842	Eh
Final Single Point Energy	-989.20221964
Nuclear Repulsion	1670.48759848	Eh
Dispersion correction	-0.015241226	Eh

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