cyclopyrimorate_CONF21_water

Title:	cyclopyrimorate_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375364
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_CONF21_water
Cl	-4.866724	1.510757	1.702782
O	-0.982956	-1.875757	-0.678959
O	3.913920	2.710451	-1.909259
O	-0.422185	0.902280	-0.674053
O	0.321755	1.687901	1.303513
N	1.499277	2.049936	-0.609274
N	-2.922699	-1.474836	0.328603
N	-3.843272	-0.709014	0.868891
C	0.279200	-1.821370	1.906332
C	0.743886	-2.714807	3.015019
C	-0.505952	-3.047938	2.263232
C	1.040028	-1.763268	0.627326
C	0.397421	-1.764333	-0.607685
C	2.432687	-1.706094	0.621312
C	1.076097	-1.751465	-1.823037
C	3.141754	-1.692978	-0.567873
C	2.465099	-1.725717	-1.778965
C	0.333026	-1.746430	-3.123471
C	2.495102	2.891457	0.043410
C	1.577865	2.054538	-2.066507
C	3.872015	2.581419	-0.503142
C	3.007101	1.809934	-2.510597
C	-1.797065	-0.971395	-0.117489
C	0.478501	1.578279	0.106735
C	-1.537856	0.411038	-0.085042
C	-2.484313	1.212995	0.489998
C	-3.627304	0.575717	0.962979
H	-0.158621	-0.881526	2.227338
H	1.616553	-3.331562	2.841063
H	0.654002	-2.346109	4.028316
H	-1.459192	-2.911572	2.756313
H	-0.470808	-3.885611	1.578230
H	2.960876	-1.690475	1.566353
H	4.223255	-1.657318	-0.553904
H	3.020277	-1.716877	-2.708900
H	-0.335503	-0.887283	-3.201639
H	-0.278287	-2.641038	-3.250398
H	1.028377	-1.701829	-3.959837
H	2.249379	3.943930	-0.126407
H	2.490702	2.717057	1.116005
H	0.947126	1.281641	-2.497233
H	1.227740	3.020051	-2.443289
H	4.591455	3.285103	-0.083436
H	4.172675	1.569706	-0.200045
H	3.070320	1.946245	-3.590546
H	3.293244	0.776246	-2.283937
H	-2.369118	2.286948	0.541181

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	1.719817
O2	C23	1.340109
O2	C13	1.386700
O3	C22	1.412395
O3	C21	1.412647
O4	C24	1.370343
O4	C25	1.353874
O5	C24	1.211967
N6	C19	1.458020
N6	C20	1.459358
N6	C24	1.333084
N7	C23	1.311298
N7	N8	1.313716
N8	C27	1.306150
C9	C10	1.497782
C9	C11	1.499437
C9	H28	1.085375
C9	C12	1.489326
C10	H30	1.082030
C10	C11	1.496080
C10	H29	1.082680
C11	H32	1.082663
C11	H31	1.081846
C12	C14	1.393845
C12	C13	1.392191
C13	C15	1.392066
C14	C16	1.384597
C14	H33	1.082742
C15	C17	1.389940
C15	C18	1.497768
C16	H34	1.082179
C16	C17	1.387688
C17	H35	1.083088
C18	H37	1.090934
C18	H36	1.091410
C18	H38	1.088582
C19	C21	1.513516
C19	H39	1.094037
C19	H40	1.086690
C20	H41	1.086612
C20	C22	1.516497
C20	H42	1.093969
C21	H44	1.098102
C21	H43	1.090375
C22	H45	1.090352
C22	H46	1.096250
C23	C25	1.406898
C25	C26	1.367328
C26	H47	1.081325
C26	C27	1.391497

Solvation input


CPCM Dielectric	-0.04314844Eh
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	-1661.49504415	Eh
Nuclear Repulsion	2823.19464735	Eh
Electronic Energy	-4484.68969151	Eh
One Electron Energy	-7885.98050341	Eh
Two Electron Energy	3401.29081190	Eh
Potential Energy	-3317.26827199	Eh
Kinetic Energy	1655.77322783	Eh
Virial Ratio	2.00345568
Dispersion correction	-0.030792119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.56234	-32.87589	2.68646
y	-5.18693	6.88415	1.69722
z	-9.64927	7.93741	-1.71186
μ [Debye]			9.17447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49504415	Eh
Final Single Point Energy	-1661.52583627
CPCM Dielectric	-0.04314844	Eh
Nuclear Repulsion	2823.19464735	Eh
Dispersion correction	-0.030792119	Eh

Report data

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