benomyl_CONF46_gas

Title:	benomyl_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397188
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_CONF46_gas
O	-0.632716	-2.711811	-0.609166
O	2.567814	2.544505	0.049337
O	0.516419	3.360099	0.404652
N	-0.839767	-0.462408	-0.319172
N	1.227569	-1.427018	-0.805185
N	-1.445637	1.586480	0.176559
N	0.886637	1.137452	-0.131382
C	2.694772	-3.047065	0.369307
C	2.160698	-2.520203	-0.959642
C	-2.236489	-0.463977	-0.188883
C	3.316272	-1.980704	1.267568
C	-2.605598	0.843822	0.121971
C	-0.374319	0.815281	-0.087772
C	-0.070440	-1.642453	-0.584688
C	-3.198723	-1.452039	-0.321646
C	-3.921517	1.216392	0.314486
C	4.478620	-1.227689	0.633209
C	-4.523557	-1.080230	-0.130295
C	-4.883557	0.226255	0.183182
C	1.246090	2.422984	0.132282
C	3.105007	3.830810	0.302685
H	3.436778	-3.821316	0.149342
H	1.881097	-3.544850	0.902449
H	1.679202	-3.326554	-1.512100
H	2.978099	-2.156951	-1.584359
H	2.549177	-1.266275	1.578419
H	3.659018	-2.464153	2.185604
H	1.574870	-0.478415	-0.670794
H	-2.935384	-2.468618	-0.559234
H	-4.189216	2.236054	0.556130
H	4.955147	-0.565461	1.355899
H	5.242843	-1.912396	0.260202
H	4.160185	-0.600521	-0.200989
H	-5.293386	-1.833346	-0.227852
H	-5.925929	0.475836	0.326199
H	2.741389	4.572640	-0.409532
H	2.874473	4.177345	1.310927
H	4.181960	3.729404	0.196121
H	-1.322565	2.569598	0.379012

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	1.208420
O2	C20	1.329888
O2	C21	1.416807
O3	C20	1.218519
N4	C10	1.402787
N4	C14	1.433481
N4	C13	1.379376
N5	C14	1.334113
N5	C9	1.445559
N5	H28	1.019081
N6	C13	1.346232
N6	C12	1.378416
N6	H39	1.011264
N7	C20	1.360631
N7	C13	1.302193
C8	C11	1.526519
C8	H23	1.092748
C8	C9	1.526081
C8	H22	1.094725
C9	H25	1.091040
C9	H24	1.089610
C10	C15	1.385564
C10	C12	1.393991
C11	H26	1.093376
C11	H27	1.092698
C11	C17	1.523317
C12	C16	1.381128
C15	C18	1.389260
C15	H29	1.076675
C16	C19	1.386771
C16	H30	1.081557
C17	H31	1.089910
C17	H33	1.091158
C17	H32	1.091785
C18	C19	1.390960
C18	H34	1.081359
C19	H35	1.081334
C21	H38	1.086953
C21	H37	1.090772
C21	H36	1.090772

Total SCF energy

	Value	Units
Total Energy	-989.18563527	Eh
Nuclear Repulsion	1717.75448080	Eh
Electronic Energy	-2706.94011607	Eh
One Electron Energy	-4757.90425007	Eh
Two Electron Energy	2050.96413400	Eh
Potential Energy	-1974.25624016	Eh
Kinetic Energy	985.07060489	Eh
Virial Ratio	2.00417740
Dispersion correction	-0.017195123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82333	-20.69529	0.12803
y	-6.63893	7.30979	0.67086
z	3.83018	-3.68639	0.14379
μ [Debye]			1.77402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18563527	Eh
Final Single Point Energy	-989.2028304
Nuclear Repulsion	1717.7544808	Eh
Dispersion correction	-0.017195123	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License