Pyrimidifen_CONF571_gas

Title:	Pyrimidifen_CONF571_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345815
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_CONF571_gas
Cl	1.421194	-0.160711	-2.656146
O	2.735462	1.434455	1.805987
O	-3.882801	0.431149	1.235889
N	3.092637	-0.607113	-0.199251
N	1.638781	-2.098216	0.780513
N	-0.425823	-2.668393	-0.222826
C	-1.107628	1.483019	0.203913
C	-0.076882	2.228755	-0.382963
C	1.220806	2.197853	0.145239
C	-2.477604	1.444933	-0.433105
C	1.467129	1.448050	1.297096
C	-0.833773	0.776158	1.367559
C	-3.360591	0.269833	-0.055393
C	0.432674	0.766062	1.918187
C	-0.353435	3.040158	-1.619454
C	2.340979	2.938383	-0.531482
C	3.285312	0.184569	2.163973
C	3.929804	-0.522471	0.973383
C	-4.616349	-0.683452	1.671642
C	1.931749	-1.288565	-0.234450
C	1.033470	-1.178203	-1.310778
C	-0.149743	-1.887113	-1.269718
C	-1.156945	-1.805550	-2.381407
C	-5.096499	-0.439090	3.084372
C	-2.306045	-2.791599	-2.262193
C	0.483557	-2.732107	0.728302
H	-2.363368	1.404147	-1.519992
H	-3.024258	2.373543	-0.233384
H	-1.620539	0.236906	1.873557
H	-2.782898	-0.664370	-0.127526
H	-4.179169	0.192085	-0.787455
H	0.602828	0.218322	2.835354
H	0.335250	3.875350	-1.726112
H	-0.260647	2.431434	-2.523389
H	-1.357698	3.460842	-1.614276
H	3.303685	2.718537	-0.077861
H	2.400683	2.687302	-1.592243
H	2.204834	4.020128	-0.468469
H	4.055460	0.380173	2.913078
H	2.546323	-0.474012	2.622123
H	4.235107	-1.522029	1.290119
H	4.832552	0.008344	0.669710
H	3.219484	0.101409	-0.900754
H	-3.995894	-1.591551	1.635796
H	-5.474679	-0.866574	1.007497
H	-0.641215	-1.949828	-3.334439
H	-1.538303	-0.779523	-2.421766
H	-5.738077	0.440151	3.136643
H	-5.668282	-1.295813	3.440460
H	-4.257738	-0.287872	3.763675
H	-2.985551	-2.670837	-3.105619
H	-1.949077	-3.820222	-2.260027
H	-2.873382	-2.646571	-1.345087
H	0.258108	-3.380000	1.568824

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	1.730790
O2	C17	1.411632
O2	C11	1.366683
O3	C13	1.402189
O3	C19	1.403677
N4	C20	1.346580
N4	H43	1.005087
N4	C18	1.443289
N5	C26	1.318744
N5	C20	1.330983
N6	C22	1.335141
N6	C26	1.317451
C7	C12	1.388784
C7	C10	1.511316
C7	C8	1.401065
C8	C9	1.401409
C8	C15	1.504582
C9	C11	1.396300
C9	C16	1.503703
C10	C13	1.517627
C10	H27	1.093635
C10	H28	1.095918
C11	C14	1.385987
C12	H29	1.079735
C12	C14	1.381007
C13	H31	1.100922
C13	H30	1.100758
C14	H32	1.081742
C15	H34	1.093734
C15	H35	1.088828
C15	H33	1.087754
C16	H36	1.086696
C16	H37	1.091705
C16	H38	1.092098
C17	H39	1.092038
C17	H40	1.090750
C17	C18	1.527344
C18	H42	1.090383
C18	H41	1.092084
C19	C24	1.511973
C19	H44	1.100406
C19	H45	1.100615
C20	C21	1.406260
C21	C22	1.379939
C22	C23	1.502318
C23	H47	1.095351
C23	H46	1.093190
C23	C25	1.518860
C24	H50	1.089880
C24	H48	1.089688
C24	H49	1.089821
C25	H53	1.088112
C25	H51	1.089807
C25	H52	1.088805
C26	H54	1.084928

Total SCF energy

	Value	Units
Total Energy	-1554.00747323	Eh
Nuclear Repulsion	2775.55303874	Eh
Electronic Energy	-4329.56051198	Eh
One Electron Energy	-7642.89122920	Eh
Two Electron Energy	3313.33071723	Eh
Potential Energy	-3102.46910924	Eh
Kinetic Energy	1548.46163601	Eh
Virial Ratio	2.00358151
Dispersion correction	-0.036194930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.50756	23.81997	0.31241
y	3.11939	-3.22213	-0.10275
z	6.21755	-6.65820	-0.44065
μ [Debye]			1.39760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00747323	Eh
Final Single Point Energy	-1554.04366816
Nuclear Repulsion	2775.55303874	Eh
Dispersion correction	-0.036194930	Eh

Report data

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