Pyrimidifen_CONF358_gas

Title:	Pyrimidifen_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345854
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H28ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Pyrimidifen_CONF358_gas
Cl	0.399790	-1.649768	1.588976
O	3.219097	2.143369	-0.091114
O	-4.389976	0.823146	0.515995
N	2.882084	-0.731981	0.160731
N	2.086977	-1.156238	-1.951211
N	-0.065068	-2.062404	-2.322814
C	-0.934488	2.134865	0.155676
C	-0.150936	2.031843	1.310486
C	1.248133	2.013755	1.219351
C	-2.439104	2.139037	0.196550
C	1.855961	2.107969	-0.033109
C	-0.295603	2.215725	-1.075817
C	-3.004251	0.732447	0.328027
C	1.081340	2.209906	-1.180553
C	-0.770859	1.915498	2.674921
C	2.076290	1.882384	2.465361
C	3.868661	1.254122	-0.974077
C	4.086050	-0.115050	-0.340570
C	-5.043770	-0.403493	0.704328
C	1.887254	-1.160606	-0.635850
C	0.662060	-1.630439	-0.123158
C	-0.296197	-2.083669	-1.004981
C	-1.600646	-2.670173	-0.560792
C	-5.284682	-1.174500	-0.582991
C	-1.454469	-4.150859	-0.212411
C	1.104820	-1.602807	-2.711762
H	-2.828871	2.592508	-0.717419
H	-2.813648	2.753123	1.018362
H	-0.891113	2.301040	-1.976899
H	-2.529814	0.213173	1.176272
H	-2.741359	0.158149	-0.572050
H	1.544204	2.302890	-2.154183
H	-1.849004	2.050236	2.665045
H	-0.575010	0.933414	3.111716
H	-0.361989	2.654799	3.365588
H	1.804773	0.986863	3.030408
H	3.139973	1.838128	2.248247
H	1.924240	2.728744	3.138420
H	3.328333	1.140360	-1.915724
H	4.841433	1.693015	-1.205449
H	4.771043	-0.029004	0.503468
H	4.559832	-0.767367	-1.077170
H	2.676424	-0.626174	1.138446
H	-6.003382	-0.169086	1.170781
H	-4.492036	-1.033069	1.418778
H	-2.307009	-2.556415	-1.383227
H	-1.999114	-2.125522	0.296293
H	-5.846784	-2.085641	-0.373954
H	-5.860923	-0.579824	-1.291553
H	-4.355540	-1.470654	-1.070028
H	-1.072863	-4.713162	-1.063957
H	-0.772529	-4.298259	0.624549
H	-2.418872	-4.575524	0.065042
H	1.285851	-1.584952	-3.781319

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.732213
O2	C11	1.364829
O2	C17	1.411495
O3	C13	1.401354
O3	C19	1.402697
N4	C18	1.442720
N4	H43	1.004698
N4	C20	1.344599
N5	C20	1.330445
N5	C26	1.320036
N6	C22	1.338117
N6	C26	1.315731
C7	C10	1.505177
C7	C8	1.399340
C7	C12	1.389708
C8	C9	1.402151
C8	C15	1.503171
C9	C11	1.395345
C9	C16	1.501880
C10	C13	1.521569
C10	H27	1.092197
C10	H28	1.092135
C11	C14	1.388185
C12	C14	1.380933
C12	H29	1.083448
C13	H31	1.099577
C13	H30	1.101933
C14	H32	1.082056
C15	H35	1.091220
C15	H34	1.092536
C15	H33	1.086577
C16	H38	1.091995
C16	H37	1.086517
C16	H36	1.093141
C17	H39	1.091602
C17	H40	1.091991
C17	C18	1.524212
C18	H41	1.090422
C18	H42	1.092047
C19	H44	1.092419
C19	H45	1.100552
C19	C24	1.519763
C20	C21	1.408793
C21	C22	1.378871
C22	C23	1.497624
C23	H46	1.090087
C23	H47	1.090879
C23	C25	1.528126
C24	H48	1.090795
C24	H49	1.089841
C24	H50	1.090054
C25	H52	1.089620
C25	H53	1.089676
C25	H51	1.089467
C26	H54	1.084916

Total SCF energy

	Value	Units
Total Energy	-1554.00905854	Eh
Nuclear Repulsion	2746.96634989	Eh
Electronic Energy	-4300.97540843	Eh
One Electron Energy	-7585.20847153	Eh
Two Electron Energy	3284.23306310	Eh
Potential Energy	-3102.47666701	Eh
Kinetic Energy	1548.46760847	Eh
Virial Ratio	2.00357867
Dispersion correction	-0.035163859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.35782	19.87987	0.52205
y	0.16379	-0.62277	-0.45898
z	3.35703	-2.81400	0.54303
μ [Debye]			2.24211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00905854	Eh
Final Single Point Energy	-1554.0442224
Nuclear Repulsion	2746.96634989	Eh
Dispersion correction	-0.035163859	Eh

Report data

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