benzofenap_CONF275_gas

Title:	benzofenap_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377433
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF275_gas
Cl	0.827163	3.420660	0.141336
Cl	-4.339229	2.055078	0.921663
O	1.427950	0.309925	1.117483
O	0.797701	1.245114	-3.210099
O	1.986980	-2.354279	1.138470
N	3.549344	0.314823	0.236351
N	4.238686	0.543836	-0.893612
C	2.030638	0.798038	-1.274744
C	2.235888	0.449478	0.060567
C	3.349712	0.816018	-1.814504
C	0.833532	1.181083	-1.999477
C	-0.429806	1.479092	-1.240080
C	3.776486	1.129468	-3.203365
C	0.369478	-0.612086	1.046958
C	4.243643	-0.011061	1.457496
C	-0.536920	2.427956	-0.231750
C	-1.723221	2.655087	0.476197
C	-1.573576	0.776659	-1.606018
C	0.820268	-2.062228	1.054478
C	-0.243600	-3.091666	0.943816
C	-2.821982	1.880490	0.106937
C	-2.760989	0.958714	-0.928649
C	-1.776295	3.693307	1.553163
C	0.124977	-4.436086	0.929002
C	-1.596696	-2.769909	0.844953
C	-2.186504	-5.109281	0.720367
C	-0.832379	-5.425121	0.816672
C	-2.550661	-3.766434	0.736118
C	-3.223629	-6.187022	0.627414
H	4.863275	1.122570	-3.259329
H	3.383623	0.404102	-3.914263
H	3.416003	2.107234	-3.521454
H	-0.258450	-0.418638	1.920070
H	-0.257116	-0.442023	0.169217
H	4.086857	0.757241	2.213310
H	3.910202	-0.969826	1.844118
H	5.300619	-0.061666	1.217619
H	-1.519429	0.066005	-2.420033
H	-3.642841	0.398493	-1.205881
H	-1.579406	4.684186	1.142689
H	-2.743218	3.721825	2.044899
H	-1.016730	3.506207	2.312276
H	1.171687	-4.699939	0.998142
H	-1.930178	-1.739683	0.844601
H	-0.524499	-6.463496	0.798887
H	-3.595970	-3.494007	0.657408
H	-2.836137	-7.075526	0.130575
H	-3.556063	-6.490390	1.622251
H	-4.103765	-5.853006	0.079345

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	1.727824
Cl2	C21	1.730982
O3	C14	1.405504
O3	C9	1.337651
O4	C11	1.212844
O5	C19	1.205639
N6	C15	1.442029
N6	C9	1.331990
N6	N7	1.343300
N7	C10	1.308587
C8	C10	1.425349
C8	C9	1.395234
C8	C11	1.450870
C10	C13	1.486379
C11	C12	1.503834
C12	C18	1.391234
C12	C16	1.388721
C13	H31	1.088978
C13	H32	1.089566
C13	H30	1.088251
C14	H33	1.092721
C14	C19	1.518611
C14	H34	1.091774
C15	H36	1.086227
C15	H37	1.085035
C15	H35	1.089093
C16	C17	1.400031
C17	C23	1.496854
C17	C21	1.394141
C18	C22	1.379102
C18	H38	1.081934
C19	C20	1.484521
C20	C24	1.394107
C20	C25	1.394335
C21	C22	1.387743
C22	H39	1.080911
C23	H40	1.090456
C23	H42	1.090045
C23	H41	1.085153
C24	H43	1.081666
C24	C27	1.381064
C25	C28	1.383819
C25	H44	1.082855
C26	C28	1.391437
C26	C29	1.498597
C26	C27	1.393802
C27	H45	1.083203
C28	H46	1.083089
C29	H47	1.089238
C29	H49	1.089305
C29	H48	1.091900

Total SCF energy

	Value	Units
Total Energy	-2106.06520004	Eh
Nuclear Repulsion	3129.58297540	Eh
Electronic Energy	-5235.64817544	Eh
One Electron Energy	-9109.57639851	Eh
Two Electron Energy	3873.92822307	Eh
Potential Energy	-4205.84724001	Eh
Kinetic Energy	2099.78203998	Eh
Virial Ratio	2.00299229
Dispersion correction	-0.028955643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.59504	-5.24986	-1.65482
y	-26.60551	25.39926	-1.20625
z	1.78525	-0.36691	1.41834
μ [Debye]			6.33165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06520004	Eh
Final Single Point Energy	-2106.09415568
Nuclear Repulsion	3129.5829754	Eh
Dispersion correction	-0.028955643	Eh

Report data

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