benomyl_CONF73_gas

Title:	benomyl_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251929
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_CONF73_gas
O	-0.897143	-2.755649	-0.554496
O	2.529574	2.322417	0.340013
O	0.507753	3.269766	0.471436
N	-1.002552	-0.499285	-0.240717
N	1.044986	-1.598575	-0.447576
N	-1.531090	1.596995	0.129077
N	0.789471	1.008978	0.054200
C	3.366089	-2.336899	-0.489405
C	1.906402	-2.752792	-0.583786
C	-2.402692	-0.419393	-0.242492
C	3.762824	-1.724472	0.850620
C	-2.722467	0.917195	-0.008260
C	-0.486993	0.758371	-0.008140
C	-0.280429	-1.724076	-0.427830
C	-3.404947	-1.358503	-0.425457
C	-4.026557	1.367650	0.053356
C	5.253599	-1.429422	0.930192
C	-4.717935	-0.908489	-0.364752
C	-5.028694	0.426785	-0.129922
C	1.200133	2.281896	0.301696
C	3.120955	3.585431	0.589204
H	3.601412	-1.638536	-1.299201
H	3.975181	-3.225972	-0.673692
H	1.675503	-3.484825	0.195335
H	1.720810	-3.246603	-1.540990
H	3.208957	-0.798745	1.026897
H	3.477671	-2.407225	1.656492
H	1.437237	-0.668133	-0.310781
H	-3.180524	-2.396024	-0.605146
H	-4.254748	2.408850	0.236646
H	5.558095	-0.725089	0.154562
H	5.521496	-0.993154	1.892353
H	5.847312	-2.336078	0.802729
H	-5.517986	-1.622508	-0.504136
H	-6.063608	0.737563	-0.089232
H	2.827571	3.988786	1.559257
H	4.194946	3.417753	0.580743
H	2.864683	4.314621	-0.180468
H	-1.370607	2.579092	0.308130

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	1.208521
O2	C21	1.416698
O2	C20	1.330610
O3	C20	1.218232
N4	C14	1.434080
N4	C10	1.402419
N4	C13	1.378982
N5	C9	1.446654
N5	C14	1.331490
N5	H28	1.018968
N6	C12	1.378539
N6	C13	1.346201
N6	H39	1.011103
N7	C20	1.360227
N7	C13	1.302325
C8	C11	1.525822
C8	C9	1.520711
C8	H22	1.094923
C8	H23	1.093346
C9	H24	1.093717
C9	H25	1.092947
C10	C12	1.394126
C10	C15	1.385611
C11	C17	1.521774
C11	H27	1.094026
C11	H26	1.093075
C12	C16	1.381071
C15	C18	1.389293
C15	H29	1.076617
C16	C19	1.386757
C16	H30	1.081556
C17	H33	1.091223
C17	H31	1.091057
C17	H32	1.089886
C18	C19	1.390925
C18	H34	1.081357
C19	H35	1.081335
C21	H38	1.090774
C21	H36	1.090767
C21	H37	1.087035

Total SCF energy

	Value	Units
Total Energy	-989.18610844	Eh
Nuclear Repulsion	1700.51031675	Eh
Electronic Energy	-2689.69642519	Eh
One Electron Energy	-4723.35698365	Eh
Two Electron Energy	2033.66055846	Eh
Potential Energy	-1974.25530285	Eh
Kinetic Energy	985.06919441	Eh
Virial Ratio	2.00417931
Dispersion correction	-0.016283800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.17196	-23.93700	0.23496
y	-6.05514	6.75538	0.70025
z	2.96461	-2.84540	0.11921
μ [Debye]			1.90170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18610844	Eh
Final Single Point Energy	-989.20239224
Nuclear Repulsion	1700.51031675	Eh
Dispersion correction	-0.016283800	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License