Phenothrin_RS_CONF1195_gas

Title:	Phenothrin_RS_CONF1195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462015
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF1195_gas
O	-2.167238	1.703593	-1.542359
O	-1.122714	-0.215566	-2.012226
O	3.321440	1.015603	-0.624272
C	-3.023007	-1.577749	-0.022071
C	-2.869823	-0.360447	0.856657
C	-3.096946	-0.211542	-0.634146
C	-4.336086	-2.320301	0.072464
C	-1.846769	-2.496110	-0.251071
C	-1.580905	0.050565	1.474581
C	-2.016842	0.373848	-1.471006
C	-1.021346	-0.535397	2.535252
C	0.243413	-0.006223	3.140376
C	-1.606737	-1.732844	3.219029
C	-1.108899	2.441668	-2.158806
C	0.061619	2.551046	-1.222525
C	1.182826	1.749662	-1.390745
C	-0.006704	3.409771	-0.128744
C	2.211268	1.796256	-0.461251
C	1.030699	3.460443	0.786986
C	2.142640	2.645106	0.631255
C	3.250882	-0.313768	-0.327240
C	4.409884	-1.048518	-0.554511
C	2.118907	-0.934820	0.184995
C	4.434334	-2.400681	-0.262353
C	2.162407	-2.292492	0.472796
C	3.311863	-3.033259	0.255638
H	-3.744244	-0.112430	1.454397
H	-4.083048	0.148313	-0.912910
H	-5.176704	-1.648255	0.252525
H	-4.313195	-3.045419	0.888804
H	-4.541040	-2.867355	-0.849486
H	-1.835365	-3.262989	0.526968
H	-0.887927	-1.987879	-0.231681
H	-1.931323	-3.000902	-1.213798
H	-1.094144	0.934189	1.069183
H	0.087691	0.272132	4.185928
H	0.613866	0.869839	2.609082
H	1.033602	-0.761124	3.131329
H	-2.516546	-2.091329	2.741513
H	-1.842656	-1.503104	4.261292
H	-0.889377	-2.557072	3.240422
H	-1.537279	3.422667	-2.363262
H	-0.818395	1.991001	-3.109295
H	1.246729	1.066926	-2.228065
H	-0.878146	4.038035	0.009385
H	0.973928	4.132451	1.632940
H	2.955878	2.668486	1.344789
H	5.283432	-0.552332	-0.956783
H	1.201567	-0.388132	0.357556
H	5.340426	-2.964408	-0.441912
H	1.274113	-2.768029	0.869093
H	3.334655	-4.090292	0.482972

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	1.340124
O1	C14	1.429980
O2	C10	1.199914
O3	C18	1.366922
O3	C21	1.363977
C4	C7	1.511455
C4	C8	1.509756
C4	C6	1.498874
C4	C5	1.509123
C5	C6	1.515339
C5	C9	1.487303
C5	H27	1.087850
C6	C10	1.486486
C6	H28	1.086095
C7	H29	1.091195
C7	H31	1.091451
C7	H30	1.092122
C8	H34	1.090325
C8	H33	1.085381
C8	H32	1.092510
C9	C11	1.334721
C9	H35	1.087233
C11	C13	1.498036
C11	C12	1.498605
C12	H37	1.089492
C12	H36	1.093119
C12	H38	1.092866
C13	H41	1.092893
C13	H39	1.088249
C13	H40	1.093046
C14	H43	1.091294
C14	H42	1.089803
C14	C15	1.502897
C15	C17	1.392276
C15	C16	1.388387
C16	H44	1.082274
C16	C18	1.387019
C17	C19	1.384678
C17	H45	1.083147
C18	C20	1.385217
C19	C20	1.387602
C19	H46	1.081876
C20	H47	1.082143
C21	C23	1.389049
C21	C22	1.390969
C22	C24	1.383582
C22	H48	1.082178
C23	C25	1.388523
C23	H49	1.081738
C24	C26	1.388672
C24	H50	1.082142
C25	C26	1.384609
C25	H51	1.082706
C26	H52	1.081443

Total SCF energy

	Value	Units
Total Energy	-1117.83995657	Eh
Nuclear Repulsion	2408.58694430	Eh
Electronic Energy	-3526.42690087	Eh
One Electron Energy	-6306.00126333	Eh
Two Electron Energy	2779.57436247	Eh
Potential Energy	-2230.69484571	Eh
Kinetic Energy	1112.85488913	Eh
Virial Ratio	2.00447953
Dispersion correction	-0.032449751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.48375	13.78229	-0.70146
y	-14.29783	14.58741	0.28958
z	15.16364	-14.54401	0.61962
μ [Debye]			2.49024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.83995657	Eh
Final Single Point Energy	-1117.87240632
Nuclear Repulsion	2408.5869443	Eh
Dispersion correction	-0.032449751	Eh

Report data

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