Pyrimidifen_CONF157_gas

Title:	Pyrimidifen_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345897
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_CONF157_gas
Cl	0.218443	-1.184886	-2.439627
O	3.236952	1.951823	0.518069
O	-4.359270	0.886065	-0.399702
N	2.840075	-0.564729	-1.124006
N	2.253925	-1.408671	0.938570
N	0.128447	-2.361529	1.342277
C	-0.898084	2.122379	0.137556
C	-0.297104	1.776727	1.354224
C	1.098358	1.698608	1.460370
C	-2.390657	2.175365	-0.050073
C	1.887027	1.986267	0.343648
C	-0.081754	2.394967	-0.951721
C	-2.970217	0.783771	-0.243206
C	1.295311	2.338815	-0.861342
C	-1.121581	1.461452	2.572522
C	1.744102	1.337285	2.767768
C	4.075420	1.504006	-0.515864
C	4.089021	-0.012507	-0.663100
C	-5.021811	-0.341062	-0.554180
C	1.927766	-1.147728	-0.322268
C	0.649449	-1.511515	-0.793352
C	-0.227530	-2.129366	0.072773
C	-1.574118	-2.634932	-0.345070
C	-5.174573	-1.122236	0.741464
C	-1.479184	-4.055672	-0.899574
C	1.341127	-1.989692	1.692603
H	-2.627839	2.781518	-0.927154
H	-2.886308	2.660325	0.793958
H	-0.534795	2.671074	-1.896428
H	-2.698979	0.152154	0.614494
H	-2.506872	0.320616	-1.128498
H	1.889794	2.592063	-1.729083
H	-2.172410	1.708947	2.445977
H	-1.069463	0.397961	2.819242
H	-0.766055	2.007983	3.446777
H	1.776760	2.197706	3.441357
H	1.193800	0.550674	3.282419
H	2.762834	0.987288	2.633969
H	3.840752	1.975844	-1.476877
H	5.081123	1.834342	-0.248091
H	4.335204	-0.477107	0.289400
H	4.879279	-0.279953	-1.370941
H	2.531240	-0.309290	-2.046411
H	-4.518033	-0.964838	-1.307911
H	-6.010712	-0.104234	-0.952697
H	-2.027022	-1.977923	-1.087623
H	-2.216281	-2.629198	0.535771
H	-5.766481	-2.021855	0.568226
H	-4.216508	-1.439861	1.154024
H	-5.684960	-0.525362	1.497430
H	-1.045240	-4.731551	-0.163587
H	-2.468520	-4.431968	-1.158534
H	-0.863465	-4.091720	-1.798165
H	1.627952	-2.182027	2.721146

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	1.732823
O2	C11	1.361582
O2	C17	1.404488
O3	C13	1.401579
O3	C19	1.403091
N4	C20	1.347212
N4	C18	1.441267
N4	H43	1.005713
N5	C20	1.328226
N5	C26	1.318845
N6	C22	1.338753
N6	C26	1.315897
C7	C8	1.400333
C7	C10	1.505253
C7	C12	1.388245
C8	C9	1.401672
C8	C15	1.504464
C9	C11	1.397074
C9	C16	1.502275
C10	H27	1.092222
C10	C13	1.519778
C10	H28	1.092357
C11	C14	1.387955
C12	C14	1.381170
C12	H29	1.083491
C13	H31	1.101337
C13	H30	1.099163
C14	H32	1.081905
C15	H35	1.090604
C15	H34	1.092978
C15	H33	1.086972
C16	H37	1.089245
C16	H36	1.093212
C16	H38	1.085456
C17	H39	1.096014
C17	H40	1.091908
C17	C18	1.523704
C18	H42	1.094109
C18	H41	1.087987
C19	H45	1.092167
C19	H44	1.100454
C19	C24	1.520613
C20	C21	1.410091
C21	C22	1.378769
C22	C23	1.497828
C23	H47	1.090086
C23	H46	1.090031
C23	C25	1.528067
C24	H49	1.090404
C24	H50	1.090063
C24	H48	1.090725
C25	H53	1.089897
C25	H52	1.089699
C25	H51	1.089402
C26	H54	1.084971

Total SCF energy

	Value	Units
Total Energy	-1554.00710977	Eh
Nuclear Repulsion	2759.05307159	Eh
Electronic Energy	-4313.06018136	Eh
One Electron Energy	-7609.63210365	Eh
Two Electron Energy	3296.57192229	Eh
Potential Energy	-3102.47623754	Eh
Kinetic Energy	1548.46912776	Eh
Virial Ratio	2.00357642
Dispersion correction	-0.035936858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.52846	20.16248	0.63402
y	-1.18319	0.94565	-0.23753
z	11.68122	-12.46524	-0.78403
μ [Debye]			2.63307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00710977	Eh
Final Single Point Energy	-1554.04304663
Nuclear Repulsion	2759.05307159	Eh
Dispersion correction	-0.035936858	Eh

Report data

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