Buprofezin_CONF12_water

Title:	Buprofezin_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344368
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H23N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Buprofezin_CONF12_water
S	0.554074	-1.701545	0.296250
O	-1.170894	2.016162	-0.519229
N	0.730785	0.996661	0.246892
N	-1.390529	0.083058	0.607417
N	2.689906	-0.116743	-0.218494
C	1.496171	2.267118	0.249424
C	3.641370	-1.217535	-0.347052
C	1.470020	-0.192161	0.077917
C	-0.647785	1.079076	0.061683
C	-0.743132	-0.978506	1.322934
C	0.906823	3.289051	1.211600
C	1.737210	2.845565	-1.137554
C	3.234212	-2.213428	-1.435873
C	4.964330	-0.575023	-0.766379
C	3.857287	-1.930812	0.989773
C	-2.741513	-0.079781	0.184931
C	-3.020702	-0.821428	-0.956343
C	-3.770807	0.474831	0.931514
C	-4.338256	-1.012502	-1.346290
C	-5.087409	0.283128	0.535291
C	-5.372383	-0.460607	-0.601622
H	2.462798	1.979134	0.654366
H	-0.311789	-0.622537	2.258782
H	-1.460470	-1.760723	1.557389
H	1.646149	4.074855	1.369474
H	0.002414	3.766038	0.840148
H	0.691587	2.846048	2.184520
H	2.108186	2.088603	-1.826779
H	2.494298	3.628236	-1.073075
H	0.840744	3.290106	-1.565133
H	3.005820	-1.700505	-2.371447
H	2.371204	-2.822087	-1.165613
H	4.056611	-2.903596	-1.630161
H	4.863349	-0.053855	-1.719875
H	5.743542	-1.330110	-0.877598
H	5.302969	0.147866	-0.022529
H	4.168970	-1.224398	1.760730
H	4.646818	-2.676808	0.887197
H	2.964524	-2.444723	1.343121
H	-2.210341	-1.246206	-1.535392
H	-3.547001	1.051651	1.819169
H	-4.556275	-1.591430	-2.233866
H	-5.890372	0.716567	1.116517
H	-6.399364	-0.609817	-0.907745

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.805439
S1	C8	1.779007
O2	C9	1.220341
N3	C9	1.393395
N3	C6	1.483200
N3	C8	1.410078
N4	C9	1.357036
N4	C10	1.434575
N4	C16	1.424840
N5	C8	1.257644
N5	C7	1.460669
C6	C11	1.522321
C6	H22	1.086867
C6	C12	1.521975
C7	C14	1.529340
C7	C15	1.530518
C7	C13	1.530723
C10	H23	1.090221
C10	H24	1.086925
C11	H25	1.090420
C11	H26	1.087864
C11	H27	1.090482
C12	H29	1.090832
C12	H28	1.088874
C12	H30	1.088160
C13	H33	1.091064
C13	H31	1.091124
C13	H32	1.090087
C14	H36	1.091127
C14	H34	1.091315
C14	H35	1.090732
C15	H37	1.091119
C15	H39	1.089029
C15	H38	1.091050
C16	C17	1.389422
C16	C18	1.387237
C17	C19	1.387269
C17	H40	1.082783
C18	H41	1.082008
C18	C20	1.388230
C19	C21	1.388718
C19	H42	1.081888
C20	H43	1.081870
C20	C21	1.388137
C21	H44	1.081973

Solvation input


CPCM Dielectric	-0.03003517Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.33560158	Eh
Nuclear Repulsion	1920.15707565	Eh
Electronic Energy	-3181.49267723	Eh
One Electron Energy	-5538.35115803	Eh
Two Electron Energy	2356.85848080	Eh
Potential Energy	-2518.06599995	Eh
Kinetic Energy	1256.73039836	Eh
Virial Ratio	2.00366443
Dispersion correction	-0.022678166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.71862	-21.94810	-0.22948
y	2.32029	-3.99893	-1.67864
z	-0.84181	2.22549	1.38368
μ [Debye]			5.56013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.33560158	Eh
Final Single Point Energy	-1261.35827975
CPCM Dielectric	-0.03003517	Eh
Nuclear Repulsion	1920.15707565	Eh
Dispersion correction	-0.022678166	Eh

Report data

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