Cyphenothrin_RR_CONF406_gas

Title:	Cyphenothrin_RR_CONF406_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420721
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_CONF406_gas
O	-0.345595	1.012607	1.606802
O	-0.928280	2.674817	0.227257
O	-0.091073	-3.096457	-1.324195
N	-2.074188	-0.882232	3.706007
C	2.156459	2.700771	-0.368322
C	1.833214	3.816051	0.576751
C	1.359997	2.409913	0.893830
C	1.483617	2.691408	-1.719946
C	3.554338	2.129292	-0.408007
C	2.844813	4.447294	1.443817
C	-0.077350	2.094431	0.843103
C	2.967121	5.747044	1.723634
C	2.071376	6.826958	1.197307
C	4.061114	6.233906	2.627277
C	-1.664553	0.501365	1.527817
C	-1.843541	-0.379718	0.313894
C	-1.874954	-0.267754	2.756664
C	-0.906268	-1.371467	0.048947
C	-2.937580	-0.212662	-0.518187
C	-1.068466	-2.185823	-1.057362
C	-3.099106	-1.047040	-1.616094
C	-2.169997	-2.034068	-1.893602
C	-0.415781	-4.411274	-1.495234
C	-1.481893	-5.013270	-0.838867
C	0.410398	-5.155403	-2.326733
C	-1.712858	-6.368412	-1.023898
C	0.170857	-6.509239	-2.494788
C	-0.892605	-7.123009	-1.848380
H	1.038342	4.465488	0.227558
H	1.904503	1.879638	1.666967
H	2.108220	3.226561	-2.437413
H	1.357852	1.671396	-2.087982
H	0.505954	3.166058	-1.713313
H	4.018165	2.058504	0.574574
H	3.540288	1.125263	-0.834613
H	4.200544	2.748126	-1.032680
H	3.562525	3.773250	1.901776
H	1.285566	6.465337	0.538500
H	1.591744	7.362075	2.020374
H	2.650741	7.568320	0.641764
H	3.651106	6.752009	3.497758
H	4.689465	5.420525	2.988046
H	4.704880	6.951868	2.112966
H	-2.398982	1.313023	1.506242
H	-0.047404	-1.516840	0.692389
H	-3.657059	0.571205	-0.320144
H	-3.949764	-0.915513	-2.270952
H	-2.290728	-2.676072	-2.756730
H	-2.121355	-4.440695	-0.179450
H	1.237483	-4.670660	-2.828650
H	-2.540435	-6.836543	-0.507448
H	0.819356	-7.086438	-3.140587
H	-1.077563	-8.179942	-1.983016

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	C11	1.351123
O1	C15	1.416777
O2	C11	1.200082
O3	C20	1.362260
O3	C23	1.365076
N4	C17	1.148272
C5	C7	1.520519
C5	C9	1.510705
C5	C8	1.509865
C5	C6	1.497164
C6	H29	1.084217
C6	C10	1.474315
C6	C7	1.517135
C7	H30	1.084168
C7	C11	1.472436
C8	H32	1.091646
C8	H31	1.091456
C8	H33	1.086813
C9	H36	1.091217
C9	H35	1.090992
C9	H34	1.088858
C10	H37	1.085897
C10	C12	1.335143
C12	C14	1.500142
C12	C13	1.498530
C13	H40	1.092662
C13	H38	1.087333
C13	H39	1.092628
C14	H43	1.092895
C14	H42	1.089297
C14	H41	1.092829
C15	C17	1.464881
C15	H44	1.094824
C15	C16	1.510613
C16	C18	1.390052
C16	C19	1.384626
C18	H45	1.082958
C18	C20	1.383258
C19	H46	1.082275
C19	C21	1.388408
C20	C22	1.391293
C21	H47	1.081553
C21	C22	1.383647
C22	H48	1.082467
C23	C25	1.388413
C23	C24	1.389177
C24	C26	1.387080
C24	H49	1.082398
C25	H50	1.082112
C25	C27	1.385097
C26	H51	1.082012
C26	C28	1.386363
C27	C28	1.387627
C27	H52	1.082019
C28	H53	1.081408

Total SCF energy

	Value	Units
Total Energy	-1210.08336422	Eh
Nuclear Repulsion	2414.62815083	Eh
Electronic Energy	-3624.71151505	Eh
One Electron Energy	-6440.17705630	Eh
Two Electron Energy	2815.46554125	Eh
Potential Energy	-2414.85419826	Eh
Kinetic Energy	1204.77083404	Eh
Virial Ratio	2.00440958
Dispersion correction	-0.024299928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.76006	-22.22478	0.53527
y	28.47453	-28.01358	0.46095
z	-4.24192	2.95052	-1.29140
μ [Debye]			3.74145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08336422	Eh
Final Single Point Energy	-1210.10766415
Nuclear Repulsion	2414.62815083	Eh
Dispersion correction	-0.024299928	Eh

Report data

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