benomyl_CONF77_gas

Title:	benomyl_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251925
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_CONF77_gas
O	-0.760819	-2.811130	0.000502
O	2.556248	2.380989	0.694808
O	0.546916	3.310764	0.385272
N	-0.888001	-0.536108	0.043248
N	1.146462	-1.645560	0.344911
N	-1.439098	1.586606	0.025750
N	0.860012	1.015442	0.377838
C	3.441261	-2.435500	0.727412
C	1.983985	-2.817446	0.495370
C	-2.272986	-0.469908	-0.171033
C	4.234095	-2.042690	-0.517628
C	-2.606834	0.883564	-0.178640
C	-0.396122	0.746590	0.164689
C	-0.161889	-1.768791	0.127418
C	-3.251340	-1.434207	-0.353587
C	-3.902019	1.326802	-0.361823
C	3.755813	-0.790346	-1.241086
C	-4.555266	-0.991673	-0.538041
C	-4.880280	0.360699	-0.542415
C	1.244982	2.316276	0.475352
C	3.119651	3.675482	0.813009
H	3.932180	-3.298483	1.183284
H	3.494541	-1.637827	1.476075
H	1.623165	-3.412922	1.338057
H	1.900143	-3.454875	-0.389542
H	5.276308	-1.902508	-0.218989
H	4.235611	-2.886232	-1.214430
H	1.530139	-0.708090	0.452564
H	-3.016048	-2.484671	-0.352396
H	-4.142145	2.381343	-0.363115
H	4.442506	-0.529638	-2.046859
H	2.771145	-0.924476	-1.687800
H	3.697131	0.068320	-0.570340
H	-5.336670	-1.725265	-0.681563
H	-5.907631	0.665203	-0.687719
H	2.698953	4.227512	1.654357
H	4.182796	3.522748	0.980003
H	2.979117	4.265617	-0.093410
H	-1.293857	2.585840	0.079658

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	1.208841
O2	C21	1.416724
O2	C20	1.331077
O3	C20	1.218367
N4	C14	1.433119
N4	C10	1.403026
N4	C13	1.379133
N5	C9	1.448240
N5	C14	1.332018
N5	H28	1.018650
N6	C12	1.378278
N6	C13	1.346377
N6	H39	1.011172
N7	C20	1.360103
N7	C13	1.302147
C8	C11	1.527419
C8	C9	1.524264
C8	H23	1.095270
C8	H22	1.092502
C9	H25	1.093807
C9	H24	1.093117
C10	C12	1.394058
C10	C15	1.385776
C11	C17	1.523322
C11	H27	1.094120
C11	H26	1.093181
C12	C16	1.381130
C15	C18	1.389274
C15	H29	1.076494
C16	C19	1.386709
C16	H30	1.081535
C17	H33	1.091170
C17	H31	1.090315
C17	H32	1.089548
C18	C19	1.390886
C18	H34	1.081364
C19	H35	1.081335
C21	H38	1.090690
C21	H36	1.090683
C21	H37	1.086965

Total SCF energy

	Value	Units
Total Energy	-989.18361249	Eh
Nuclear Repulsion	1716.92175733	Eh
Electronic Energy	-2706.10536982	Eh
One Electron Energy	-4756.24379327	Eh
Two Electron Energy	2050.13842345	Eh
Potential Energy	-1974.24834326	Eh
Kinetic Energy	985.06473077	Eh
Virial Ratio	2.00418133
Dispersion correction	-0.017318372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.36898	-21.12457	0.24441
y	-5.19163	5.87892	0.68729
z	-1.86891	1.94866	0.07975
μ [Debye]			1.86519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18361249	Eh
Final Single Point Energy	-989.20093087
Nuclear Repulsion	1716.92175733	Eh
Dispersion correction	-0.017318372	Eh

Report data

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