oxadiargyl_CONF7_gas

Title:	oxadiargyl_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363012
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
oxadiargyl_CONF7_gas
Cl	0.175406	-3.152074	-0.569155
Cl	-4.706947	-0.957420	-0.748963
O	3.047783	-0.378954	0.982509
O	1.502021	-1.747045	1.942114
O	-3.347678	1.506348	-0.283653
N	1.081810	-0.360614	0.115118
N	1.813889	0.582702	-0.553505
C	4.181464	1.321299	-0.369477
C	2.967426	0.527470	-0.015608
C	5.284333	0.361709	-0.835692
C	4.655085	2.093298	0.868850
C	3.832211	2.297825	-1.489732
C	-0.289652	-0.521765	-0.119379
C	1.807281	-0.948003	1.116825
C	-1.113602	0.597237	-0.071665
C	-0.827677	-1.769847	-0.393414
C	-2.477725	0.483902	-0.284429
C	-2.198028	-1.898157	-0.569479
C	-3.013931	-0.787829	-0.513833
C	-2.859446	2.823767	-0.192278
C	-2.399798	3.180480	1.146211
C	-2.018359	3.486058	2.240972
H	5.567742	-0.344888	-0.056030
H	4.972320	-0.206472	-1.712716
H	6.174499	0.930473	-1.107452
H	4.925026	1.427899	1.688509
H	3.887388	2.780203	1.227114
H	5.537004	2.683729	0.617208
H	4.717092	2.877049	-1.755071
H	3.052320	2.996065	-1.186967
H	3.486751	1.780999	-2.384351
H	-0.654895	1.549510	0.154383
H	-2.627172	-2.868979	-0.771237
H	-2.060637	3.001180	-0.922565
H	-3.697560	3.463093	-0.471915
H	-1.692129	3.755176	3.216931

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	C16	1.716861
Cl2	C19	1.717658
O3	C9	1.350666
O3	C14	1.371387
O4	C14	1.188593
O5	C20	1.407946
O5	C17	1.342466
N6	C13	1.400666
N6	C14	1.369215
N6	N7	1.368518
N7	C9	1.273982
C8	C12	1.526615
C8	C11	1.534195
C8	C10	1.534435
C8	C9	1.493076
C10	H23	1.089712
C10	H25	1.090753
C10	H24	1.090575
C11	H28	1.090740
C11	H26	1.089709
C11	H27	1.090665
C12	H29	1.090376
C12	H30	1.089695
C12	H31	1.089401
C13	C15	1.390444
C13	C16	1.386461
C15	H32	1.080895
C15	C17	1.385260
C16	C18	1.387561
C17	C19	1.399086
C18	C19	1.378993
C18	H33	1.080447
C20	H34	1.096764
C20	H35	1.090582
C20	C21	1.459477
C21	C22	1.198906
C22	H36	1.063648

Total SCF energy

	Value	Units
Total Energy	-1835.62535826	Eh
Nuclear Repulsion	2071.26373271	Eh
Electronic Energy	-3906.88909097	Eh
One Electron Energy	-6634.28925745	Eh
Two Electron Energy	2727.40016648	Eh
Potential Energy	-3666.20478057	Eh
Kinetic Energy	1830.57942231	Eh
Virial Ratio	2.00275647
Dispersion correction	-0.017491164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.83116	-35.04297	0.78819
y	27.65636	-25.79588	1.86048
z	-1.20121	0.55770	-0.64351
μ [Debye]			5.39001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.62535826	Eh
Final Single Point Energy	-1835.64284943
Nuclear Repulsion	2071.26373271	Eh
Dispersion correction	-0.017491164	Eh

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