cyclopyrimorate_CONF86_water

Title:	cyclopyrimorate_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375353
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF86_water
Cl	-5.441006	0.290810	0.346304
O	0.133637	-0.464016	-0.378187
O	3.689613	2.420230	-1.241322
O	-0.780491	2.082360	-0.488766
O	0.131529	1.874017	1.552438
N	1.199985	3.058054	-0.082886
N	-1.977985	-1.285738	-0.041125
N	-3.274887	-1.094027	0.123965
C	0.885906	-1.900742	1.928118
C	1.873691	-0.888975	2.435020
C	1.848812	-2.267142	3.013223
C	1.028911	-2.473125	0.562204
C	0.615928	-1.755543	-0.555016
C	1.564338	-3.739168	0.342557
C	0.723133	-2.228669	-1.857384
C	1.682657	-4.248695	-0.941264
C	1.270839	-3.496829	-2.030548
C	0.278153	-1.403084	-3.025533
C	2.436063	3.203828	0.680191
C	1.428339	3.244527	-1.513491
C	3.475643	2.236686	0.144157
C	2.495965	2.274925	-1.984735
C	-1.174069	-0.271814	-0.205184
C	0.222234	2.298148	0.421544
C	-1.630643	1.062074	-0.223310
C	-2.963906	1.268934	-0.049505
C	-3.744274	0.120127	0.120219
H	-0.140961	-1.744082	2.244377
H	2.701088	-0.625848	1.787481
H	1.497172	-0.072456	3.035854
H	1.453518	-2.398351	4.011870
H	2.670003	-2.929574	2.770837
H	1.886700	-4.331401	1.189089
H	2.101634	-5.234720	-1.092782
H	1.370827	-3.894416	-3.032828
H	-0.792989	-1.194660	-2.993906
H	0.481682	-1.923586	-3.959692
H	0.793181	-0.441677	-3.062559
H	2.781589	4.233580	0.572293
H	2.260622	3.024508	1.737578
H	0.516575	3.110867	-2.087457
H	1.758546	4.273902	-1.665308
H	4.429556	2.404039	0.645785
H	3.159540	1.205035	0.353315
H	2.736916	2.470505	-3.030282
H	2.114650	1.246633	-1.912310
H	-3.392328	2.261624	-0.057287

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	C27	1.720217
O2	C13	1.389933
O2	C23	1.333029
O3	C21	1.413868
O3	C22	1.413709
O4	C25	1.354330
O4	C24	1.371381
O5	C24	1.211213
N6	C24	1.337125
N6	C19	1.459940
N6	C20	1.460667
N7	N8	1.321349
N7	C23	1.304315
N8	C27	1.301733
C9	H28	1.085826
C9	C12	1.487882
C9	C11	1.496292
C9	C10	1.502112
C10	H29	1.083111
C10	C11	1.494751
C10	H30	1.081421
C11	H32	1.082553
C11	H31	1.082021
C12	C13	1.390561
C12	C14	1.392046
C13	C15	1.389785
C14	C16	1.386295
C14	H33	1.082254
C15	C17	1.392192
C15	C18	1.498055
C16	C17	1.386159
C16	H34	1.082010
C17	H35	1.082884
C18	H38	1.091297
C18	H37	1.088577
C18	H36	1.091690
C19	H39	1.091522
C19	H40	1.086739
C19	C21	1.517703
C20	H42	1.091649
C20	C22	1.517242
C20	H41	1.085641
C21	H44	1.099078
C21	H43	1.090682
C22	H46	1.099105
C22	H45	1.090632
C23	C25	1.409981
C25	C26	1.360364
C26	H47	1.081221
C26	C27	1.399120

Solvation input


CPCM Dielectric	-0.04305449Eh
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	-1661.49935398	Eh
Nuclear Repulsion	2778.10273623	Eh
Electronic Energy	-4439.60209021	Eh
One Electron Energy	-7796.96569147	Eh
Two Electron Energy	3357.36360126	Eh
Potential Energy	-3317.28472832	Eh
Kinetic Energy	1655.78537433	Eh
Virial Ratio	2.00345092
Dispersion correction	-0.027762465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.74777	-35.29050	1.45727
y	-1.10147	3.08910	1.98763
z	-3.20773	1.74413	-1.46360
μ [Debye]			7.28589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49935398	Eh
Final Single Point Energy	-1661.52711645
CPCM Dielectric	-0.04305449	Eh
Nuclear Repulsion	2778.10273623	Eh
Dispersion correction	-0.027762465	Eh

Report data

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