Resmethrin_RS_CONF85_water

Title:	Resmethrin_RS_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408902
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_RS_CONF85_water
O	2.149435	1.966917	-0.770159
O	2.261706	1.032233	1.256955
O	-1.828274	0.371221	-1.508521
C	4.949281	-0.230477	0.328305
C	3.896011	-1.107163	-0.253612
C	3.827248	0.417670	-0.454968
C	5.080281	-0.062119	1.821856
C	6.286478	-0.204530	-0.375765
C	2.899161	-1.828917	0.570553
C	2.696704	1.148389	0.132903
C	1.717021	-2.242707	0.104600
C	0.757916	-3.005639	0.962739
C	1.271707	-1.954405	-1.301894
C	0.888321	2.583064	-0.452199
C	-0.233090	1.612366	-0.581844
C	-0.799747	0.753073	0.417442
C	-0.898169	1.327644	-1.726190
C	-1.762443	0.025909	-0.195064
C	-2.743284	-0.973500	0.297942
C	-4.145440	-0.412362	0.319729
C	-5.093045	-0.813410	-0.614726
C	-4.499572	0.545639	1.267735
C	-6.372965	-0.271139	-0.602533
C	-5.775576	1.087900	1.283315
C	-6.717733	0.680830	0.345815
H	4.168076	-1.612563	-1.177386
H	4.093248	0.752029	-1.450608
H	5.507159	0.913734	2.059957
H	4.145880	-0.157093	2.366621
H	5.763923	-0.819730	2.210292
H	6.797521	0.745189	-0.207907
H	6.932250	-1.000176	0.000140
H	6.182721	-0.342484	-1.452700
H	3.163805	-2.055498	1.598757
H	1.151191	-3.183969	1.963379
H	0.512735	-3.972282	0.515685
H	-0.187372	-2.463721	1.061277
H	0.272345	-2.344782	-1.494255
H	1.943523	-2.402581	-2.038036
H	1.251507	-0.882466	-1.512581
H	0.786756	3.384249	-1.182389
H	0.917383	3.035867	0.539389
H	-0.536814	0.695698	1.461281
H	-0.821985	1.712085	-2.731588
H	-2.439959	-1.268372	1.304192
H	-2.710325	-1.875030	-0.319046
H	-4.830918	-1.558480	-1.356396
H	-3.768670	0.869747	1.999735
H	-7.100539	-0.594136	-1.335956
H	-6.036395	1.828510	2.028351
H	-7.713714	1.104100	0.356995

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	1.336044
O1	C14	1.439147
O2	C10	1.210871
O3	C18	1.359685
O3	C17	1.351747
C4	C7	1.508708
C4	C8	1.511451
C4	C6	1.514123
C4	C5	1.488819
C5	H26	1.087569
C5	C9	1.481177
C5	C6	1.539607
C6	C10	1.468902
C6	H27	1.083444
C7	H29	1.085769
C7	H28	1.091424
C7	H30	1.091890
C8	H31	1.091470
C8	H32	1.091503
C8	H33	1.090681
C9	H34	1.085624
C9	C11	1.336334
C11	C13	1.503213
C11	C12	1.496112
C12	H37	1.094054
C12	H36	1.092872
C12	H35	1.089838
C13	H40	1.092635
C13	H39	1.092750
C13	H38	1.090010
C14	H41	1.088756
C14	H42	1.090469
C14	C15	1.488833
C15	C16	1.434593
C15	C17	1.353855
C16	C18	1.353039
C16	H43	1.077973
C17	H44	1.079085
C18	C19	1.484561
C19	C20	1.510428
C19	H45	1.091556
C19	H46	1.092940
C20	C21	1.389964
C20	C22	1.393517
C21	H47	1.083473
C21	C23	1.390109
C22	H48	1.084015
C22	C24	1.386534
C23	H49	1.082405
C23	C25	1.387254
C24	H50	1.082409
C24	C25	1.390062
C25	H51	1.082248

Solvation input


CPCM Dielectric	-0.03134949Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73652473	Eh
Nuclear Repulsion	2172.64323494	Eh
Electronic Energy	-3252.37975967	Eh
One Electron Energy	-5785.09671391	Eh
Two Electron Energy	2532.71695424	Eh
Potential Energy	-2154.58566262	Eh
Kinetic Energy	1074.84913790	Eh
Virial Ratio	2.00454704
Dispersion correction	-0.027248700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.28742	-16.11530	0.17211
y	-11.25311	11.03280	-0.22031
z	2.81835	-3.65904	-0.84069
μ [Debye]			2.25192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73652473	Eh
Final Single Point Energy	-1079.76377343
CPCM Dielectric	-0.03134949	Eh
Nuclear Repulsion	2172.64323494	Eh
Dispersion correction	-0.027248700	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License