Cyphenothrin_RR_CONF188_gas

Title:	Cyphenothrin_RR_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420799
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF188_gas
O	-1.232665	1.835853	1.114418
O	-0.593943	2.500749	-0.924868
O	-0.238287	-2.899314	0.008416
N	-4.050462	0.955668	2.588419
C	2.187277	1.740542	0.446297
C	2.093119	3.213094	0.166412
C	0.966496	2.529352	0.897111
C	2.086620	0.782411	-0.716205
C	3.099793	1.245182	1.541726
C	2.918035	4.207595	0.880800
C	-0.330792	2.318612	0.230283
C	3.706289	5.132047	0.328839
C	3.901286	5.312413	-1.145836
C	4.483726	6.087115	1.184618
C	-2.448757	1.365284	0.564000
C	-2.257636	0.083391	-0.216649
C	-3.336628	1.142690	1.708220
C	-1.373050	-0.875583	0.251986
C	-2.969351	-0.130903	-1.386173
C	-1.178621	-2.042867	-0.471540
C	-2.784108	-1.310800	-2.088740
C	-1.887749	-2.269657	-1.646049
C	-0.317436	-4.232486	-0.288479
C	0.787342	-4.838187	-0.864712
C	-1.450263	-4.972657	0.024492
C	0.759073	-6.200536	-1.125679
C	-1.469326	-6.330592	-0.250153
C	-0.368495	-6.949437	-0.826218
H	1.859056	3.449453	-0.865898
H	0.897819	2.691694	1.967710
H	1.679843	-0.180522	-0.399932
H	1.463723	1.156853	-1.525442
H	3.082587	0.600685	-1.124256
H	3.135215	1.912073	2.401836
H	2.772672	0.266670	1.897203
H	4.119468	1.140367	1.167412
H	2.868156	4.177906	1.965424
H	3.341568	4.603687	-1.751381
H	3.608103	6.318678	-1.454620
H	4.956679	5.203199	-1.407111
H	5.557174	5.994110	1.001778
H	4.218040	7.122829	0.958582
H	4.309435	5.922531	2.247235
H	-2.907737	2.121546	-0.082264
H	-0.816844	-0.726650	1.169136
H	-3.651396	0.622946	-1.757332
H	-3.329084	-1.480928	-3.007450
H	-1.736841	-3.175399	-2.218138
H	1.661548	-4.244619	-1.097967
H	-2.306054	-4.493180	0.482691
H	1.622900	-6.674790	-1.572260
H	-2.350303	-6.909057	-0.005589
H	-0.388978	-8.010329	-1.035221

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	C15	1.415371
O1	C11	1.352082
O2	C11	1.198664
O3	C20	1.359444
O3	C23	1.368122
N4	C17	1.148602
C5	C6	1.501869
C5	C9	1.509315
C5	C7	1.521762
C5	C8	1.509820
C6	C10	1.476438
C6	H29	1.084581
C6	C7	1.506885
C7	H30	1.085013
C7	C11	1.473780
C8	H31	1.092125
C8	H33	1.091549
C8	H32	1.087691
C9	H34	1.088939
C9	H36	1.091254
C9	H35	1.091264
C10	H37	1.086176
C10	C12	1.334398
C12	C13	1.498407
C12	C14	1.499640
C13	H40	1.092724
C13	H38	1.087319
C13	H39	1.092645
C14	H43	1.089321
C14	H41	1.092873
C14	H42	1.092879
C15	C17	1.465299
C15	C16	1.513007
C15	H44	1.095560
C16	C18	1.386269
C16	C19	1.385730
C18	H45	1.082917
C18	C20	1.387027
C19	C21	1.385667
C19	H46	1.082235
C20	C22	1.390600
C21	C22	1.385223
C21	H47	1.081652
C22	H48	1.081863
C23	C24	1.385443
C23	C25	1.388921
C24	H49	1.082112
C24	C26	1.387407
C25	C27	1.385562
C25	H50	1.082692
C26	C28	1.386340
C26	H51	1.081919
C27	H52	1.081921
C27	C28	1.388038
C28	H53	1.081478

Total SCF energy

	Value	Units
Total Energy	-1210.08217838	Eh
Nuclear Repulsion	2456.63023581	Eh
Electronic Energy	-3666.71241420	Eh
One Electron Energy	-6524.18135709	Eh
Two Electron Energy	2857.46894289	Eh
Potential Energy	-2414.85848072	Eh
Kinetic Energy	1204.77630233	Eh
Virial Ratio	2.00440403
Dispersion correction	-0.025930182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.40605	-30.12391	1.28214
y	16.73882	-17.25422	-0.51540
z	-3.88461	2.82637	-1.05824
μ [Debye]			4.42404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08217838	Eh
Final Single Point Energy	-1210.10810857
Nuclear Repulsion	2456.63023581	Eh
Dispersion correction	-0.025930182	Eh

Report data

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