Phenothrin_RS_CONF331_gas

Title:	Phenothrin_RS_CONF331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417094
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF331_gas
O	-0.935676	1.109137	-1.531454
O	-1.629767	1.445061	0.566122
O	4.111956	0.573992	-0.426329
C	-1.863180	-1.673366	0.604392
C	-3.224669	-1.134300	0.309627
C	-2.026287	-0.659041	-0.511997
C	-1.571411	-3.083187	0.146179
C	-1.144621	-1.316794	1.882401
C	-3.959979	-0.251063	1.238929
C	-1.532550	0.726204	-0.391961
C	-5.217124	0.168993	1.079997
C	-5.874155	1.028295	2.118632
C	-6.072420	-0.132855	-0.113849
C	-0.308879	2.387804	-1.515747
C	0.941223	2.390242	-0.679956
C	1.939616	1.460553	-0.943794
C	1.112412	3.308275	0.347345
C	3.095429	1.450862	-0.176594
C	2.282119	3.308216	1.091183
C	3.276174	2.376251	0.840890
C	3.837330	-0.749983	-0.597197
C	4.660217	-1.456340	-1.464622
C	2.820233	-1.401825	0.091350
C	4.465647	-2.816966	-1.640569
C	2.634640	-2.762310	-0.100102
C	3.449932	-3.477361	-0.964783
H	-3.857401	-1.811256	-0.255353
H	-1.954032	-1.063100	-1.515222
H	-0.506716	-3.215476	-0.054934
H	-2.111346	-3.338376	-0.766611
H	-1.861147	-3.804101	0.912898
H	-0.071294	-1.485363	1.768786
H	-1.492400	-1.960575	2.692595
H	-1.278203	-0.284117	2.190312
H	-3.438090	0.062444	2.134598
H	-6.799365	0.572967	2.481082
H	-6.147147	2.002655	1.705701
H	-5.225598	1.200260	2.976639
H	-6.402870	0.794684	-0.588423
H	-6.978854	-0.669147	0.179697
H	-5.566235	-0.721733	-0.875743
H	-1.002333	3.159161	-1.174144
H	-0.070850	2.588830	-2.560897
H	1.814904	0.738935	-1.742902
H	0.324191	4.013511	0.575498
H	2.413666	4.025186	1.890593
H	4.186693	2.359565	1.425075
H	5.448645	-0.935437	-1.991952
H	2.180270	-0.857677	0.774396
H	5.110291	-3.361589	-2.317954
H	1.846666	-3.268057	0.443285
H	3.297844	-4.538574	-1.107521

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	C10	1.342140
O1	C14	1.424117
O2	C10	1.201719
O3	C18	1.365502
O3	C21	1.362911
C4	C5	1.493697
C4	C8	1.508899
C4	C6	1.517163
C4	C7	1.510855
C5	C9	1.477968
C5	C6	1.528743
C5	H27	1.085275
C6	H28	1.083949
C6	C10	1.475496
C7	H29	1.091569
C7	H30	1.090796
C7	H31	1.091569
C8	H33	1.091704
C8	H34	1.085852
C8	H32	1.092408
C9	C11	1.334961
C9	H35	1.082995
C11	C12	1.499617
C11	C13	1.499304
C12	H38	1.089208
C12	H37	1.092893
C12	H36	1.093027
C13	H39	1.093045
C13	H40	1.093344
C13	H41	1.087880
C14	C15	1.503764
C14	H43	1.090600
C14	H42	1.092045
C15	C17	1.388322
C15	C16	1.389504
C16	H44	1.083909
C16	C18	1.387297
C17	H45	1.081991
C17	C19	1.386185
C18	C20	1.387187
C19	H46	1.081853
C19	C20	1.385406
C20	H47	1.081941
C21	C23	1.390497
C21	C22	1.388708
C22	H48	1.082144
C22	C24	1.385683
C23	H49	1.082683
C23	C25	1.386369
C24	C26	1.387258
C24	H50	1.082142
C25	H51	1.082568
C25	C26	1.386965
C26	H52	1.081516

Total SCF energy

	Value	Units
Total Energy	-1117.84380858	Eh
Nuclear Repulsion	2292.20150745	Eh
Electronic Energy	-3410.04531603	Eh
One Electron Energy	-6073.19387030	Eh
Two Electron Energy	2663.14855427	Eh
Potential Energy	-2230.69787502	Eh
Kinetic Energy	1112.85406644	Eh
Virial Ratio	2.00448373
Dispersion correction	-0.025926364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.56571	27.19477	-0.37094
y	-10.01129	9.62276	-0.38854
z	7.23613	-7.59557	-0.35944
μ [Debye]			1.64285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84380858	Eh
Final Single Point Energy	-1117.86973494
Nuclear Repulsion	2292.20150745	Eh
Dispersion correction	-0.025926364	Eh

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