Cyphenothrin_RR_CONF532_gas

Title:	Cyphenothrin_RR_CONF532_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420676
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_CONF532_gas
O	-0.221468	1.391196	1.515407
O	-0.166076	1.941129	-0.653512
O	-0.660983	-3.121471	-2.032163
N	-2.638203	0.168143	3.422039
C	2.680434	3.020547	0.114880
C	1.728066	4.166137	0.057200
C	1.369044	2.951045	0.885938
C	2.895450	2.178755	-1.118970
C	3.914960	3.141736	0.976920
C	2.035341	5.461671	0.717290
C	0.271120	2.069951	0.457548
C	1.210612	6.175818	1.484902
C	-0.193926	5.769208	1.808719
C	1.645772	7.475863	2.091440
C	-1.229094	0.431463	1.236998
C	-0.629677	-0.892517	0.829202
C	-2.008469	0.296113	2.470118
C	-0.917565	-1.422882	-0.418880
C	0.208560	-1.574177	1.702878
C	-0.376368	-2.645590	-0.787300
C	0.753069	-2.788219	1.319100
C	0.465150	-3.332121	0.077033
C	-1.171225	-4.381780	-2.161991
C	-1.981330	-4.964946	-1.195071
C	-0.883475	-5.057419	-3.340100
C	-2.495134	-6.233861	-1.416295
C	-1.411407	-6.321211	-3.549242
C	-2.214768	-6.918660	-2.588661
H	1.171839	4.237711	-0.874937
H	1.464278	3.055822	1.960467
H	3.719466	2.595099	-1.701083
H	3.165187	1.155117	-0.853349
H	2.022325	2.137291	-1.764632
H	4.254338	2.156152	1.299094
H	4.730327	3.604673	0.417557
H	3.742770	3.743823	1.868838
H	3.027453	5.861534	0.525597
H	-0.892706	6.560605	1.527625
H	-0.506012	4.859830	1.301716
H	-0.318022	5.617194	2.884020
H	1.012696	8.299076	1.751689
H	1.558383	7.446706	3.180543
H	2.677872	7.720743	1.843783
H	-1.901965	0.791185	0.452288
H	-1.556484	-0.892307	-1.113438
H	0.430275	-1.165759	2.680689
H	1.408251	-3.321544	1.994485
H	0.889731	-4.283270	-0.217381
H	-2.218338	-4.438627	-0.279619
H	-0.253957	-4.587510	-4.084127
H	-3.126899	-6.684929	-0.662623
H	-1.186038	-6.844157	-4.469222
H	-2.621364	-7.906987	-2.753941

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	1.419123
O1	C11	1.349969
O2	C11	1.200912
O3	C23	1.365863
O3	C20	1.362774
N4	C17	1.148519
C5	C7	1.522861
C5	C8	1.509050
C5	C6	1.490875
C5	C9	1.510581
C6	H29	1.087838
C6	C10	1.486117
C6	C7	1.513985
C7	H30	1.083817
C7	C11	1.471490
C8	H31	1.091421
C8	H32	1.091397
C8	H33	1.086713
C9	H35	1.091797
C9	H36	1.089805
C9	H34	1.091031
C10	C12	1.333946
C10	H37	1.086703
C12	C14	1.499123
C12	C13	1.497637
C13	H38	1.092528
C13	H40	1.093060
C13	H39	1.086931
C14	H43	1.089280
C14	H41	1.092655
C14	H42	1.092992
C15	C16	1.509477
C15	H44	1.094498
C15	C17	1.465036
C16	C19	1.389464
C16	C18	1.386317
C18	H45	1.082653
C18	C20	1.386954
C19	H46	1.082625
C19	C21	1.384801
C20	C22	1.388002
C21	H47	1.081593
C21	C22	1.386166
C22	H48	1.082420
C23	C24	1.389708
C23	C25	1.388247
C24	C26	1.386752
C24	H49	1.082237
C25	H50	1.081981
C25	C27	1.385505
C26	H51	1.081948
C26	C28	1.386361
C27	H52	1.081955
C27	C28	1.387462
C28	H53	1.081401

Total SCF energy

	Value	Units
Total Energy	-1210.08215650	Eh
Nuclear Repulsion	2417.59519550	Eh
Electronic Energy	-3627.67735200	Eh
One Electron Energy	-6446.13801571	Eh
Two Electron Energy	2818.46066371	Eh
Potential Energy	-2414.85585357	Eh
Kinetic Energy	1204.77369708	Eh
Virial Ratio	2.00440619
Dispersion correction	-0.025171673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.68590	-17.46790	1.21800
y	28.20318	-28.21539	-0.01221
z	2.73360	-3.11384	-0.38024
μ [Debye]			3.24341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0821565	Eh
Final Single Point Energy	-1210.10732817
Nuclear Repulsion	2417.5951955	Eh
Dispersion correction	-0.025171673	Eh

Report data

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