Tetramethrin_RR_CONF12_water

Title:	Tetramethrin_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403912
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF12_water
O	-0.583983	2.032617	0.992392
O	-0.218431	-0.053145	1.714453
O	2.766348	0.580152	2.354684
O	1.129321	2.406890	-1.472525
N	1.740584	1.762146	0.653333
C	-2.332217	-0.328586	-0.721574
C	-2.829089	-0.900405	0.576786
C	-2.251182	0.484420	0.562940
C	-1.079238	-0.899188	-1.337908
C	-3.337907	0.142783	-1.740308
C	-4.276787	-1.084989	0.853579
C	-0.933970	0.751352	1.166820
C	-4.952400	-2.216937	0.638852
C	0.717809	2.443307	1.386187
C	-6.408710	-2.331834	0.969591
C	-4.331371	-3.450327	0.059920
C	3.301342	0.184652	0.031447
C	2.816420	0.711250	-1.093684
C	4.366578	-0.843902	0.103047
C	3.232706	0.328308	-2.463829
C	5.050259	-0.960866	-1.259996
C	4.038033	-0.970869	-2.403617
C	2.608524	0.810870	1.182653
C	1.798503	1.726592	-0.734274
H	-2.176699	-1.658166	1.002366
H	-2.947047	1.315914	0.615747
H	-0.381294	-1.299912	-0.604264
H	-1.340752	-1.715394	-2.014092
H	-0.553699	-0.144380	-1.927570
H	-2.892443	0.883011	-2.407568
H	-3.676892	-0.694162	-2.354891
H	-4.217428	0.594470	-1.282151
H	-4.812672	-0.233062	1.262531
H	0.886920	2.286845	2.451042
H	0.745848	3.510015	1.181043
H	-6.584055	-3.133127	1.692168
H	-6.810179	-1.408849	1.387477
H	-6.993611	-2.585392	0.081807
H	-4.396673	-4.284839	0.762925
H	-4.870245	-3.763359	-0.837833
H	-3.284650	-3.320131	-0.210089
H	5.087869	-0.588042	0.882446
H	3.926241	-1.800740	0.400502
H	2.356733	0.215126	-3.107281
H	3.828170	1.135621	-2.901825
H	5.735485	-0.118796	-1.390938
H	5.657557	-1.866162	-1.287188
H	3.352025	-1.812247	-2.271966
H	4.547228	-1.128432	-3.354961

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	C12	1.339610
O1	C14	1.420705
O2	C12	1.207938
O3	C23	1.204905
O4	C24	1.206493
N5	C23	1.392274
N5	C14	1.430777
N5	C24	1.389270
C6	C7	1.503196
C6	C8	1.522341
C6	C10	1.507123
C6	C9	1.508446
C7	C8	1.500636
C7	C11	1.485434
C7	H25	1.086707
C8	C12	1.473422
C8	H26	1.085541
C9	H29	1.092533
C9	H28	1.091699
C9	H27	1.089008
C10	H30	1.091610
C10	H32	1.089718
C10	H31	1.092291
C11	C13	1.335615
C11	H33	1.086367
C13	C16	1.497361
C13	C15	1.497808
C14	H34	1.089493
C14	H35	1.086617
C15	H37	1.089820
C15	H36	1.093130
C15	H38	1.092960
C16	H39	1.093111
C16	H41	1.088798
C16	H40	1.092856
C17	C19	1.482490
C17	C18	1.333557
C17	C23	1.482370
C18	C20	1.482308
C18	C24	1.481975
C19	H43	1.094493
C19	H42	1.092331
C19	C21	1.529375
C20	H44	1.092781
C20	H45	1.094611
C20	C22	1.529718
C21	H46	1.093509
C21	H47	1.090464
C21	C22	1.527276
C22	H49	1.090487
C22	H48	1.093552

Solvation input


CPCM Dielectric	-0.03954708Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86785194	Eh
Nuclear Repulsion	2146.01347922	Eh
Electronic Energy	-3240.88133116	Eh
One Electron Energy	-5754.61333529	Eh
Two Electron Energy	2513.73200413	Eh
Potential Energy	-2184.91995920	Eh
Kinetic Energy	1090.05210726	Eh
Virial Ratio	2.00441790
Dispersion correction	-0.025637824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.26508	18.51422	0.24915
y	-20.58023	20.00220	-0.57803
z	-13.40231	11.77406	-1.62825
μ [Debye]			4.43717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86785194	Eh
Final Single Point Energy	-1094.89348976
CPCM Dielectric	-0.03954708	Eh
Nuclear Repulsion	2146.01347922	Eh
Dispersion correction	-0.025637824	Eh

Report data

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