Buprofezin_0d

Title:	Buprofezin_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285433
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H24N3OS
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
Buprofezin_0d
C	1.210857	2.752788	-1.329004
C	1.532769	1.972874	-0.062116
C	1.375540	2.812241	1.200767
N	0.777989	0.665540	-0.059388
C	-0.542698	0.634459	0.087521
O	-1.087868	1.675374	0.667541
N	-1.324294	-0.369880	-0.294442
C	-0.864515	-1.464886	-1.155279
S	0.511838	-0.969333	-2.186221
C	1.440219	-0.437492	-0.748554
N	2.506728	-1.000104	-0.470298
C	3.447407	-0.949699	0.650335
C	2.900540	-0.350201	1.944954
C	3.816077	-2.417948	0.895147
C	4.687455	-0.194872	0.164425
C	-2.717416	-0.370741	0.082416
C	-3.657190	0.158472	-0.793755
C	-4.996601	0.137586	-0.437973
C	-5.383437	-0.406938	0.778441
C	-4.436843	-0.933098	1.645789
C	-3.094526	-0.919509	1.300378
H	1.834816	3.645066	-1.368473
H	0.169387	3.076412	-1.338802
H	1.404249	2.165236	-2.226073
H	2.564860	1.638442	-0.116978
H	0.498945	3.452410	1.159405
H	2.253327	3.452017	1.289814
H	1.313269	2.202505	2.099672
H	-1.690776	-1.741087	-1.807028
H	-0.597134	-2.326747	-0.542723
H	1.937255	-0.789554	2.209759
H	2.795642	0.730027	1.898971
H	3.593443	-0.568788	2.756881
H	2.944840	-2.985647	1.224690
H	4.580434	-2.487858	1.668961
H	4.194693	-2.873213	-0.018149
H	4.481257	0.860119	-0.020422
H	5.069584	-0.635732	-0.755063
H	5.465829	-0.252444	0.924885
H	-3.339966	0.575693	-1.742016
H	-5.737165	0.545813	-1.112380
H	-6.430142	-0.422449	1.051611
H	-4.742747	-1.358963	2.591813
H	-2.345283	-1.331380	1.964791
H	-2.048951	1.576580	0.718529

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.522136
C1	H23	1.090637
C1	H24	1.089656
C1	H22	1.089515
C2	C3	1.524510
C2	N4	1.509577
C2	H25	1.086309
C3	H27	1.089841
C3	H28	1.087973
C3	H26	1.086253
N4	C10	1.459513
N4	C5	1.329196
C5	N7	1.328715
C5	O6	1.310396
O6	H45	0.967492
N7	C8	1.466791
N7	C16	1.443195
C8	S9	1.789626
C8	H30	1.090652
C8	H29	1.088012
S9	C10	1.792103
C10	N11	1.237498
N11	C12	1.463979
C12	C14	1.533495
C12	C15	1.530879
C12	C13	1.527907
C13	H31	1.091362
C13	H33	1.089551
C13	H32	1.086283
C14	H34	1.090841
C14	H35	1.089916
C14	H36	1.088451
C15	H37	1.090730
C15	H39	1.089716
C15	H38	1.088962
C16	C17	1.389574
C16	C21	1.388089
C17	C18	1.386015
C17	H40	1.083468
C18	C19	1.387736
C18	H41	1.081623
C19	C20	1.387508
C19	H42	1.081875
C20	C21	1.386113
C20	H43	1.081619
C21	H44	1.082796

Total SCF energy

	Value	Units
Total Energy	-1261.67423767	Eh
Nuclear Repulsion	1938.82191827	Eh
Electronic Energy	-3200.49615594	Eh
One Electron Energy	-5552.60904523	Eh
Two Electron Energy	2352.11288929	Eh
Potential Energy	-2517.99419233	Eh
Kinetic Energy	1256.31995466	Eh
Virial Ratio	2.00426188
Dispersion correction	-0.025157377	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.39794	-19.89373	-1.49578
y	6.37884	-5.83544	0.54340
z	10.63804	-9.97297	0.66508
μ [Debye]			4.38412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.67423767	Eh
Nuclear Repulsion	1938.82191827	Eh
Zero point vibrational energy	0.38779213	Eh
Dispersion correction	-0.025157377	Eh

Report data

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