Pyrimidifen_CONF71_octanol

Title:	Pyrimidifen_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345694
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_CONF71_octanol
Cl	2.951642	-2.967134	-0.507501
O	2.565492	1.673477	0.157209
O	-3.615979	1.018919	0.834759
N	2.423952	-0.825750	1.525642
N	0.127595	-0.883152	1.304536
N	-0.947156	-2.345264	-0.209170
C	-1.449908	2.461342	-0.572580
C	-0.686361	1.696586	-1.467492
C	0.659895	1.417704	-1.192429
C	-2.914774	2.740236	-0.778833
C	1.245533	1.936203	-0.032849
C	-0.834938	2.948332	0.575017
C	-3.805469	1.541885	-0.456988
C	0.499120	2.703930	0.849720
C	-1.287242	1.134941	-2.726251
C	1.463077	0.563884	-2.131519
C	3.076341	1.549181	1.470295
C	2.442826	0.412877	2.265880
C	-4.163630	1.790720	1.880983
C	1.327197	-1.341980	0.947956
C	1.401215	-2.369099	-0.018072
C	0.238053	-2.850892	-0.578618
C	0.221975	-3.902705	-1.644540
C	-3.944054	1.060115	3.184735
C	0.434287	-3.304624	-3.033529
C	-0.928275	-1.396745	0.706601
H	-3.128998	3.037939	-1.808667
H	-3.207287	3.594783	-0.163600
H	-1.410711	3.545252	1.272877
H	-3.588864	0.723149	-1.147135
H	-4.856667	1.822023	-0.613647
H	0.939681	3.116311	1.748454
H	-2.246206	1.585389	-2.971019
H	-0.634525	1.291464	-3.586294
H	-1.449136	0.056583	-2.645639
H	1.789419	1.126772	-3.009826
H	2.356702	0.159737	-1.663676
H	0.881852	-0.281116	-2.498927
H	4.142184	1.358127	1.334877
H	2.991791	2.480458	2.040067
H	1.426844	0.651428	2.570644
H	3.027264	0.286721	3.180169
H	3.317906	-1.170399	1.211686
H	-5.237456	1.952578	1.712460
H	-3.699603	2.783505	1.932962
H	-0.747801	-4.398822	-1.607839
H	0.979482	-4.662429	-1.449433
H	-4.358681	1.640108	4.009765
H	-4.431633	0.084136	3.184463
H	-2.881012	0.912696	3.382805
H	-0.335534	-2.569471	-3.267380
H	1.405160	-2.818620	-3.123011
H	0.385898	-4.086070	-3.792091
H	-1.888076	-0.990226	1.004541

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	1.732342
O2	C11	1.359205
O2	C17	1.414430
O3	C13	1.406418
O3	C19	1.410738
N4	H43	1.008219
N4	C20	1.342790
N4	C18	1.443089
N5	C20	1.332936
N5	C26	1.317636
N6	C26	1.318591
N6	C22	1.340474
C7	C8	1.403112
C7	C10	1.505375
C7	C12	1.390081
C8	C15	1.503655
C8	C9	1.402084
C9	C16	1.501999
C9	C11	1.398728
C10	C13	1.527405
C10	H28	1.092852
C10	H27	1.093196
C11	C14	1.387611
C12	H29	1.083899
C12	C14	1.383801
C13	H31	1.099107
C13	H30	1.092497
C14	H32	1.082532
C15	H35	1.093418
C15	H34	1.090969
C15	H33	1.087394
C16	H36	1.093053
C16	H38	1.089420
C16	H37	1.086636
C17	H39	1.091266
C17	C18	1.524954
C17	H40	1.095019
C18	H42	1.092432
C18	H41	1.087201
C19	H45	1.097108
C19	H44	1.098954
C19	C24	1.510552
C20	C21	1.411971
C21	C22	1.378144
C22	C23	1.497584
C23	H47	1.090442
C23	C25	1.527111
C23	H46	1.089929
C24	H50	1.091340
C24	H49	1.090994
C24	H48	1.090404
C25	H53	1.090145
C25	H52	1.089404
C25	H51	1.089844
C26	H54	1.084087

Solvation input


CPCM Dielectric	-0.03056708Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.03699844	Eh
Nuclear Repulsion	2729.44631611	Eh
Electronic Energy	-4283.48331455	Eh
One Electron Energy	-7552.56973322	Eh
Two Electron Energy	3269.08641867	Eh
Potential Energy	-3102.45172613	Eh
Kinetic Energy	1548.41472770	Eh
Virial Ratio	2.00363099
Dispersion correction	-0.034706575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.52840	24.30397	0.77557
y	14.66868	-13.87442	0.79426
z	-3.54160	3.95338	0.41179
μ [Debye]			3.00958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03699844	Eh
Final Single Point Energy	-1554.07170501
CPCM Dielectric	-0.03056708	Eh
Nuclear Repulsion	2729.44631611	Eh
Dispersion correction	-0.034706575	Eh

Report data

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