Pyrimidifen_CONF428_water

Title:	Pyrimidifen_CONF428_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345583
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_CONF428_water
Cl	-0.087086	-1.528837	1.083690
O	3.155661	2.130564	0.045163
O	-4.444590	0.763060	0.697205
N	2.738055	-0.823930	0.339565
N	2.587898	-1.605337	-1.824075
N	0.592343	-2.552343	-2.674262
C	-1.006519	2.098127	0.165151
C	-0.256006	2.333663	1.323965
C	1.146950	2.298638	1.280367
C	-2.512555	2.063896	0.163320
C	1.789513	2.063226	0.062104
C	-0.331593	1.844315	-1.024733
C	-3.033021	0.735631	0.690234
C	1.049575	1.835343	-1.091675
C	-0.916576	2.600896	2.646848
C	1.939087	2.502850	2.540034
C	3.891881	1.147969	-0.667398
C	4.001008	-0.161192	0.095815
C	-5.043360	-0.505462	0.876001
C	2.010341	-1.387536	-0.640043
C	0.670883	-1.780502	-0.451282
C	-0.019642	-2.356025	-1.499400
C	-1.456650	-2.762445	-1.362031
C	-4.827934	-1.108263	2.251153
C	-2.057813	-3.430004	-2.585059
C	1.851538	-2.172007	-2.759730
H	-2.872649	2.205277	-0.858267
H	-2.928879	2.881886	0.756265
H	-0.901275	1.659987	-1.928112
H	-2.634431	0.546670	1.694754
H	-2.669588	-0.077178	0.047291
H	1.534785	1.664119	-2.043735
H	-0.786888	1.760120	3.332620
H	-0.484646	3.473844	3.138805
H	-1.985239	2.779334	2.557066
H	1.899821	3.541209	2.878520
H	1.545897	1.893771	3.355078
H	2.987137	2.243019	2.417607
H	3.486114	0.982698	-1.667346
H	4.894913	1.557664	-0.792665
H	4.462152	0.015124	1.066856
H	4.669436	-0.823104	-0.454363
H	2.237906	-0.528991	1.163391
H	-4.684575	-1.203417	0.107174
H	-6.111473	-0.360343	0.702554
H	-2.040042	-1.872727	-1.104689
H	-1.552058	-3.422939	-0.495866
H	-3.784878	-1.369156	2.434119
H	-5.154956	-0.427942	3.038892
H	-5.412394	-2.024761	2.340418
H	-3.100595	-3.676892	-2.387335
H	-2.033049	-2.781427	-3.459487
H	-1.542637	-4.355377	-2.839875
H	2.341902	-2.341253	-3.712102

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	1.730315
O2	C17	1.419597
O2	C11	1.367911
O3	C13	1.411853
O3	C19	1.414087
N4	C18	1.446957
N4	H43	1.007883
N4	C20	1.344192
N5	C20	1.335268
N5	C26	1.318632
N6	C22	1.339167
N6	C26	1.318155
C7	C12	1.391319
C7	C10	1.506426
C7	C8	1.400570
C8	C9	1.404070
C8	C15	1.502593
C9	C16	1.501980
C9	C11	1.397308
C10	C13	1.520793
C10	H27	1.092381
C10	H28	1.092711
C11	C14	1.389476
C12	C14	1.382818
C12	H29	1.083793
C13	H31	1.098234
C13	H30	1.097106
C14	H32	1.082204
C15	H34	1.091157
C15	H33	1.092706
C15	H35	1.087171
C16	H36	1.092842
C16	H38	1.086697
C16	H37	1.090813
C17	H39	1.091722
C17	H40	1.090695
C17	C18	1.519311
C18	H42	1.089779
C18	H41	1.089340
C19	H45	1.091792
C19	C24	1.516846
C19	H44	1.098619
C20	C21	1.408617
C21	C22	1.380798
C22	C23	1.499680
C23	H47	1.093433
C23	C25	1.517508
C23	H46	1.094609
C24	H48	1.090645
C24	H50	1.090656
C24	H49	1.091015
C25	H52	1.088986
C25	H51	1.089698
C25	H53	1.089336
C26	H54	1.084488

Solvation input


CPCM Dielectric	-0.03107527Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.02638331	Eh
Nuclear Repulsion	2704.37798045	Eh
Electronic Energy	-4258.40436375	Eh
One Electron Energy	-7500.36362443	Eh
Two Electron Energy	3241.95926068	Eh
Potential Energy	-3102.42433627	Eh
Kinetic Energy	1548.39795297	Eh
Virial Ratio	2.00363500
Dispersion correction	-0.032967732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.28358	19.72289	0.43931
y	4.23902	-4.73577	-0.49675
z	7.14311	-5.91483	1.22828
μ [Debye]			3.54799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02638331	Eh
Final Single Point Energy	-1554.05935104
CPCM Dielectric	-0.03107527	Eh
Nuclear Repulsion	2704.37798045	Eh
Dispersion correction	-0.032967732	Eh

Report data

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