Resmethrin_RR_CONF372_gas

Title:	Resmethrin_RR_CONF372_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445536
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF372_gas
O	1.552723	-1.648718	0.393090
O	1.455119	-1.271368	-1.808821
O	-2.675525	-2.035134	-0.690007
C	1.930872	1.679812	-0.848350
C	3.171446	1.118792	-1.460224
C	2.473298	0.341410	-0.368571
C	2.059065	2.814332	0.140021
C	0.666560	1.747610	-1.670158
C	4.498619	1.744610	-1.227496
C	1.781850	-0.921021	-0.703202
C	5.632467	1.110720	-0.925096
C	6.913260	1.865393	-0.730149
C	5.740617	-0.374616	-0.765187
C	0.776893	-2.838948	0.222920
C	-0.676422	-2.533346	0.128082
C	-1.593326	-2.344785	1.210170
C	-1.399523	-2.326557	-0.997969
C	-2.790378	-2.044849	0.655529
C	-4.113775	-1.685717	1.232485
C	-4.337944	-0.191904	1.267465
C	-4.683909	0.502205	0.112077
C	-4.170160	0.519584	2.449100
C	-4.856358	1.877116	0.139803
C	-4.343984	1.895486	2.481129
C	-4.685782	2.579029	1.324729
H	3.026999	0.695734	-2.451980
H	2.929444	0.360698	0.614788
H	2.074634	3.775893	-0.377677
H	2.968425	2.745642	0.736958
H	1.208756	2.822507	0.823755
H	0.619501	2.707744	-2.187784
H	-0.218272	1.671649	-1.035323
H	0.608217	0.963878	-2.421056
H	4.537625	2.824131	-1.348215
H	6.780824	2.938744	-0.860162
H	7.320360	1.695562	0.269790
H	7.677381	1.532856	-1.437066
H	4.800676	-0.892220	-0.938794
H	6.475504	-0.779361	-1.465507
H	6.092881	-0.634849	0.236243
H	0.985196	-3.435391	1.110403
H	1.120192	-3.398293	-0.648316
H	-1.378331	-2.417029	2.264472
H	-1.138226	-2.345338	-2.042828
H	-4.166382	-2.090718	2.244260
H	-4.910324	-2.172179	0.662817
H	-4.816735	-0.036663	-0.818155
H	-3.900903	-0.007335	3.357012
H	-5.125382	2.403078	-0.766983
H	-4.212944	2.432774	3.411416
H	-4.822856	3.652084	1.346749

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	C14	1.430915
O1	C10	1.335627
O2	C10	1.204944
O3	C17	1.344600
O3	C18	1.350464
C4	C5	1.492701
C4	C7	1.510115
C4	C6	1.521754
C4	C8	1.509453
C5	C9	1.485664
C5	H26	1.087852
C5	C6	1.511105
C6	H27	1.084175
C6	C10	1.477772
C7	H28	1.092178
C7	H30	1.091139
C7	H29	1.089948
C8	H33	1.086963
C8	H31	1.091791
C8	H32	1.091656
C9	C11	1.333744
C9	H34	1.086950
C11	C12	1.499322
C11	C13	1.497829
C12	H36	1.092909
C12	H35	1.089277
C12	H37	1.092792
C13	H38	1.086988
C13	H39	1.092852
C13	H40	1.093011
C14	H42	1.090767
C14	H41	1.089385
C14	C15	1.488123
C15	C17	1.354115
C15	C16	1.430798
C16	H43	1.078422
C16	C18	1.352968
C17	H44	1.077200
C18	C19	1.487694
C19	H46	1.093461
C19	C20	1.510944
C19	H45	1.091092
C20	C22	1.389470
C20	C21	1.391546
C21	C23	1.385961
C21	H47	1.083214
C22	H48	1.083719
C22	C24	1.387208
C23	C25	1.387742
C23	H49	1.082253
C24	H50	1.082259
C24	C25	1.386116
C25	H51	1.081999

Total SCF energy

	Value	Units
Total Energy	-1079.73164592	Eh
Nuclear Repulsion	2109.94637271	Eh
Electronic Energy	-3189.67801863	Eh
One Electron Energy	-5658.38981255	Eh
Two Electron Energy	2468.71179392	Eh
Potential Energy	-2154.64375254	Eh
Kinetic Energy	1074.91210661	Eh
Virial Ratio	2.00448366
Dispersion correction	-0.023330906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.59480	-22.45143	0.14338
y	14.71124	-14.55365	0.15760
z	-0.53391	1.25962	0.72571
μ [Debye]			1.92246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73164592	Eh
Final Single Point Energy	-1079.75497683
Nuclear Repulsion	2109.94637271	Eh
Dispersion correction	-0.023330906	Eh

Report data

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