benomyl_CONF37_gas

Title:	benomyl_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397190
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_CONF37_gas
O	-0.661911	-2.745121	-0.484738
O	2.606353	2.481516	-0.017894
O	0.567708	3.339643	0.312203
N	-0.844802	-0.482870	-0.296558
N	1.201087	-1.483769	-0.794226
N	-1.422761	1.589089	0.132399
N	0.903175	1.097899	-0.163114
C	2.748259	-2.981951	0.433880
C	2.131475	-2.584477	-0.904596
C	-2.240594	-0.462010	-0.163719
C	3.409204	-1.831986	1.190429
C	-2.592684	0.860281	0.102961
C	-0.362316	0.795310	-0.107531
C	-0.091031	-1.681078	-0.525670
C	-3.215682	-1.441248	-0.262610
C	-3.903706	1.256648	0.281014
C	4.519917	-1.130329	0.419394
C	-4.535617	-1.045655	-0.085317
C	-4.878798	0.275466	0.182386
C	1.282631	2.384403	0.064694
C	3.166481	3.763430	0.205366
H	3.485357	-3.768567	0.243297
H	1.972937	-3.432301	1.058885
H	1.621803	-3.438585	-1.348606
H	2.908029	-2.281369	-1.608956
H	2.653237	-1.097690	1.482049
H	3.813812	-2.226427	2.125697
H	1.555866	-0.533161	-0.698550
H	-2.966342	-2.469289	-0.463422
H	-4.157510	2.287658	0.486882
H	5.026586	-0.396698	1.046152
H	5.271537	-1.839606	0.067039
H	4.141718	-0.589283	-0.449214
H	-5.314774	-1.792002	-0.157209
H	-5.918020	0.543370	0.315034
H	4.241509	3.639720	0.102560
H	2.817236	4.494684	-0.524774
H	2.941575	4.137997	1.204880
H	-1.283497	2.576042	0.304212

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	1.208208
O2	C20	1.329846
O2	C21	1.416648
O3	C20	1.218548
N4	C10	1.402254
N4	C14	1.434003
N4	C13	1.379227
N5	C14	1.334400
N5	C9	1.445462
N5	H28	1.019155
N6	C13	1.346178
N6	C12	1.378676
N6	H39	1.011430
N7	C20	1.360506
N7	C13	1.302351
C8	H22	1.094715
C8	C11	1.526969
C8	H23	1.092964
C8	C9	1.526410
C9	H25	1.091345
C9	H24	1.089225
C10	C15	1.385454
C10	C12	1.394109
C11	C17	1.523319
C11	H27	1.092711
C11	H26	1.093489
C12	C16	1.381155
C15	C18	1.389300
C15	H29	1.076738
C16	C19	1.386813
C16	H30	1.081564
C17	H31	1.089841
C17	H33	1.090984
C17	H32	1.091861
C18	C19	1.390970
C18	H34	1.081336
C19	H35	1.081365
C21	H36	1.086995
C21	H38	1.090831
C21	H37	1.090784

Total SCF energy

	Value	Units
Total Energy	-989.18535245	Eh
Nuclear Repulsion	1719.78962280	Eh
Electronic Energy	-2708.97497525	Eh
One Electron Energy	-4761.96962084	Eh
Two Electron Energy	2052.99464559	Eh
Potential Energy	-1974.25463066	Eh
Kinetic Energy	985.06927821	Eh
Virial Ratio	2.00417846
Dispersion correction	-0.017348669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.08094	-20.94131	0.13963
y	-6.17105	6.85635	0.68529
z	3.30507	-3.20682	0.09825
μ [Debye]			1.79512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18535245	Eh
Final Single Point Energy	-989.20270112
Nuclear Repulsion	1719.7896228	Eh
Dispersion correction	-0.017348669	Eh

Report data

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