Resmethrin_RR_CONF576_water

Title:	Resmethrin_RR_CONF576_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409140
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_CONF576_water
O	1.361717	-1.994597	-0.786502
O	2.129251	-1.264377	1.182883
O	-2.233272	-1.923660	1.749280
C	4.138037	0.249683	-0.722728
C	3.128674	1.194428	-0.147133
C	2.652126	-0.068057	-0.822404
C	4.813582	0.616698	-2.020278
C	5.031094	-0.525706	0.212365
C	2.827931	2.509400	-0.768201
C	2.039810	-1.141898	-0.019042
C	3.383837	3.666428	-0.399669
C	3.010347	4.957425	-1.061309
C	4.412762	3.779692	0.682716
C	0.687548	-3.090223	-0.139653
C	-0.636813	-2.681374	0.403124
C	-1.892304	-2.723471	-0.286129
C	-0.912129	-2.187288	1.634149
C	-2.827146	-2.258020	0.573729
C	-4.288200	-2.024437	0.449364
C	-4.620303	-0.561733	0.268432
C	-5.184492	0.179628	1.300477
C	-4.347192	0.070527	-0.942795
C	-5.476461	1.527473	1.125257
C	-4.638755	1.414306	-1.121505
C	-5.205940	2.147842	-0.085777
H	3.068843	1.168420	0.937363
H	2.232444	0.043370	-1.816582
H	4.146611	1.135652	-2.707861
H	5.186678	-0.274997	-2.527201
H	5.667879	1.270454	-1.831014
H	5.299086	-1.494297	-0.214505
H	4.585065	-0.699106	1.188942
H	5.957914	0.028228	0.373437
H	2.099924	2.518569	-1.574460
H	3.884073	5.430031	-1.517177
H	2.257086	4.820027	-1.836701
H	2.619129	5.672097	-0.332671
H	5.321796	4.248371	0.297393
H	4.056433	4.422175	1.492026
H	4.692153	2.819725	1.114275
H	1.322859	-3.523903	0.632094
H	0.559900	-3.834038	-0.923711
H	-2.066835	-3.068677	-1.293362
H	-0.302425	-1.988057	2.501018
H	-4.807915	-2.417870	1.326285
H	-4.642615	-2.594709	-0.410856
H	-5.403333	-0.299812	2.247260
H	-3.905978	-0.497232	-1.754197
H	-5.918145	2.091638	1.936571
H	-4.427378	1.889152	-2.071017
H	-5.437459	3.195835	-0.225126

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	1.332629
O1	C14	1.439901
O2	C10	1.211456
O3	C18	1.358824
O3	C17	1.352100
C4	C5	1.497553
C4	C6	1.522769
C4	C7	1.508210
C4	C8	1.507706
C5	C9	1.485033
C5	H26	1.086457
C5	C6	1.508959
C6	C10	1.474265
C6	H27	1.084868
C7	H28	1.089465
C7	H29	1.091463
C7	H30	1.092264
C8	H31	1.091882
C8	H32	1.087526
C8	H33	1.091688
C9	C11	1.335500
C9	H34	1.086339
C11	C13	1.497689
C11	C12	1.497977
C12	H35	1.092963
C12	H36	1.089731
C12	H37	1.093033
C13	H38	1.092921
C13	H40	1.088962
C13	H39	1.093040
C14	C15	1.488522
C14	H42	1.088256
C14	H41	1.089629
C15	C17	1.354748
C15	C16	1.432864
C16	H43	1.078956
C16	C18	1.352749
C17	H44	1.078376
C18	C19	1.484825
C19	H45	1.092650
C19	H46	1.091237
C19	C20	1.510805
C20	C21	1.390339
C20	C22	1.393346
C21	H47	1.083583
C21	C23	1.390192
C22	H48	1.084156
C22	C24	1.386610
C23	H49	1.082403
C23	C25	1.387315
C24	H50	1.082466
C24	C25	1.390146
C25	H51	1.082270

Solvation input


CPCM Dielectric	-0.02974800Eh
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	-1079.73984246	Eh
Nuclear Repulsion	2064.94686966	Eh
Electronic Energy	-3144.68671212	Eh
One Electron Energy	-5569.57811731	Eh
Two Electron Energy	2424.89140519	Eh
Potential Energy	-2154.59312165	Eh
Kinetic Energy	1074.85327919	Eh
Virial Ratio	2.00454626
Dispersion correction	-0.022271268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.49131	-24.40545	0.08586
y	18.89029	-18.86650	0.02380
z	-6.85933	5.66643	-1.19290
μ [Debye]			3.04056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73984246	Eh
Final Single Point Energy	-1079.76211373
CPCM Dielectric	-0.029748	Eh
Nuclear Repulsion	2064.94686966	Eh
Dispersion correction	-0.022271268	Eh

Report data

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