benomyl_CONF27_gas

Title:	benomyl_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251969
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_CONF27_gas
O	-0.721563	-2.660130	0.696651
O	2.493438	2.630661	0.284151
O	0.463356	3.432251	-0.200100
N	-0.892965	-0.423813	0.312914
N	1.161550	-1.398051	0.833708
N	-1.484220	1.633093	-0.169027
N	0.825538	1.196508	0.285866
C	3.360951	-2.329632	0.290587
C	2.086263	-2.473761	1.111760
C	-2.278764	-0.431891	0.091892
C	3.135403	-2.403242	-1.213948
C	-2.637882	0.880319	-0.212517
C	-0.425869	0.863544	0.146195
C	-0.140729	-1.602469	0.632805
C	-3.239588	-1.430043	0.127127
C	-3.939935	1.248159	-0.489886
C	4.432099	-2.301466	-2.003549
C	-4.550413	-1.063401	-0.150730
C	-4.899850	0.248101	-0.454440
C	1.184006	2.495371	0.096698
C	3.029202	3.931871	0.123389
H	4.050304	-3.120961	0.599579
H	3.857294	-1.386151	0.543459
H	2.331528	-2.485873	2.178124
H	1.596648	-3.421319	0.889611
H	2.628168	-3.341502	-1.457791
H	2.457498	-1.603864	-1.522866
H	1.509024	-0.442716	0.748163
H	-2.986146	-2.450333	0.358153
H	-4.198783	2.271761	-0.724311
H	4.249692	-2.352574	-3.076941
H	4.945458	-1.359630	-1.802646
H	5.118970	-3.110106	-1.748125
H	-5.317398	-1.825363	-0.129392
H	-5.931531	0.493580	-0.665758
H	2.593647	4.642641	0.826903
H	4.094543	3.841016	0.319585
H	2.881219	4.311878	-0.888338
H	-1.354875	2.622378	-0.335560

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	1.208342
O2	C21	1.416346
O2	C20	1.329682
O3	C20	1.218675
N4	C14	1.434371
N4	C10	1.403337
N4	C13	1.379588
N5	C9	1.445531
N5	C14	1.333446
N5	H28	1.020157
N6	C12	1.378222
N6	C13	1.345986
N6	H39	1.011508
N7	C20	1.360635
N7	C13	1.302456
C8	C9	1.523131
C8	C11	1.523127
C8	H23	1.095654
C8	H22	1.094022
C9	H24	1.094273
C9	H25	1.089467
C10	C12	1.394104
C10	C15	1.385905
C11	C17	1.521594
C11	H26	1.094111
C11	H27	1.092699
C12	C16	1.381152
C15	C18	1.389206
C15	H29	1.076382
C16	C19	1.386654
C16	H30	1.081535
C17	H32	1.091309
C17	H33	1.091298
C17	H31	1.089979
C18	C19	1.390821
C18	H34	1.081345
C19	H35	1.081333
C21	H38	1.090823
C21	H36	1.090795
C21	H37	1.087060

Total SCF energy

	Value	Units
Total Energy	-989.18611986	Eh
Nuclear Repulsion	1698.01415633	Eh
Electronic Energy	-2687.20027619	Eh
One Electron Energy	-4718.41144736	Eh
Two Electron Energy	2031.21117118	Eh
Potential Energy	-1974.25760948	Eh
Kinetic Energy	985.07148962	Eh
Virial Ratio	2.00417699
Dispersion correction	-0.015970796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49481	-21.30849	0.18632
y	-8.54857	9.19356	0.64498
z	-5.58598	5.43983	-0.14615
μ [Debye]			1.74641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18611986	Eh
Final Single Point Energy	-989.20209065
Nuclear Repulsion	1698.01415633	Eh
Dispersion correction	-0.015970796	Eh

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