benzofenap_CONF18_gas

Title:	benzofenap_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377443
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_CONF18_gas
Cl	-0.963869	0.432846	0.954128
Cl	-3.627509	4.791689	-0.829827
O	3.099551	-1.364166	-0.921292
O	0.723608	0.049832	-2.421942
O	1.975542	-2.101483	1.389112
N	3.796182	0.311257	0.465187
N	3.472516	1.534595	0.918947
C	1.908822	0.815375	-0.538945
C	2.899817	-0.158331	-0.397973
C	2.338502	1.848958	0.348390
C	0.801355	0.799574	-1.466962
C	-0.300023	1.796907	-1.261588
C	1.708925	3.161315	0.665417
C	2.009004	-2.254104	-0.976978
C	4.935199	-0.391372	0.996243
C	-1.175181	1.716356	-0.189816
C	-2.229530	2.612832	0.003893
C	-0.499254	2.791985	-2.207333
C	1.427513	-2.526284	0.401396
C	0.191702	-3.341068	0.481934
C	-2.365439	3.613449	-0.957656
C	-1.519061	3.708668	-2.052372
C	-3.137303	2.471094	1.185934
C	-0.322882	-3.644103	1.740745
C	-0.475661	-3.819260	-0.644858
C	-2.132321	-4.896708	0.744728
C	-1.467161	-4.408004	1.866455
C	-1.619371	-4.585567	-0.511681
C	-3.356179	-5.751054	0.880359
H	2.397191	3.748009	1.270822
H	1.463780	3.733569	-0.228286
H	0.787068	3.036152	1.233844
H	1.246977	-1.894618	-1.670381
H	2.406820	-3.188128	-1.382546
H	5.637199	-0.657763	0.208071
H	5.425444	0.274442	1.698712
H	4.614943	-1.294158	1.513010
H	0.157324	2.854097	-3.064940
H	-1.667518	4.493501	-2.780224
H	-2.572782	2.528205	2.117037
H	-3.899699	3.243088	1.209091
H	-3.638186	1.502878	1.175410
H	0.181883	-3.273478	2.622571
H	-0.120380	-3.593005	-1.641656
H	-1.853150	-4.629388	2.853794
H	-2.125162	-4.943410	-1.400144
H	-3.121914	-6.798495	0.681433
H	-3.777994	-5.695681	1.882621
H	-4.131573	-5.454285	0.174148

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	1.732241
Cl2	C21	1.731303
O3	C9	1.329584
O3	C14	1.408681
O4	C11	1.216612
O5	C19	1.206803
N6	N7	1.344326
N6	C15	1.439815
N6	C9	1.330048
N7	C10	1.307802
C8	C10	1.428384
C8	C11	1.444973
C8	C9	1.396441
C10	C13	1.489683
C11	C12	1.499962
C12	C18	1.387194
C12	C16	1.386032
C13	H30	1.088318
C13	H32	1.090227
C13	H31	1.089163
C14	C19	1.520569
C14	H33	1.091203
C14	H34	1.093226
C15	H37	1.088409
C15	H35	1.088569
C15	H36	1.084948
C16	C17	1.397442
C17	C23	1.497118
C17	C21	1.394375
C18	C22	1.379974
C18	H38	1.081870
C19	C20	1.482426
C20	C25	1.394167
C20	C24	1.393281
C21	C22	1.387020
C22	H39	1.080634
C23	H42	1.090154
C23	H40	1.090366
C23	H41	1.085246
C24	C27	1.381565
C24	H43	1.081558
C25	H44	1.082138
C25	C28	1.383125
C26	C29	1.498710
C26	C28	1.392297
C26	C27	1.392674
C27	H45	1.082976
C28	H46	1.083163
C29	H48	1.088817
C29	H49	1.089973
C29	H47	1.091597

Total SCF energy

	Value	Units
Total Energy	-2106.06914038	Eh
Nuclear Repulsion	3121.68406887	Eh
Electronic Energy	-5227.75320925	Eh
One Electron Energy	-9094.70581399	Eh
Two Electron Energy	3866.95260474	Eh
Potential Energy	-4205.86229857	Eh
Kinetic Energy	2099.79315819	Eh
Virial Ratio	2.00298886
Dispersion correction	-0.028888661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83521	-4.49673	-0.66152
y	-22.62917	21.43296	-1.19620
z	6.76897	-6.71228	0.05669
μ [Debye]			3.47746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06914038	Eh
Final Single Point Energy	-2106.09802904
Nuclear Repulsion	3121.68406887	Eh
Dispersion correction	-0.028888661	Eh

Report data

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