benzofenap_CONF104_octanol

Title:	benzofenap_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377393
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_CONF104_octanol
Cl	0.440111	2.770608	-2.744310
Cl	-3.625967	5.494511	-0.426412
O	2.118485	-1.615474	-0.884581
O	-0.671814	-0.343218	-1.385512
O	2.206512	-2.672301	1.584287
N	3.213025	0.043005	0.244724
N	3.051907	1.279117	0.752942
C	1.117855	0.574842	-0.162877
C	2.092044	-0.428625	-0.290813
C	1.807036	1.616365	0.530170
C	-0.184203	0.595054	-0.775736
C	-0.998645	1.852998	-0.677693
C	1.319243	2.935732	1.016765
C	1.158138	-2.599984	-0.543210
C	4.505961	-0.597960	0.277623
C	-0.822385	2.903410	-1.563391
C	-1.601794	4.062985	-1.544732
C	-2.009050	1.941698	0.268114
C	1.363482	-3.144483	0.852938
C	0.484076	-4.253327	1.284812
C	-2.593256	4.107965	-0.564283
C	-2.803336	3.069921	0.331323
C	-1.352081	5.162434	-2.528007
C	-0.505362	-4.782803	0.458003
C	0.648762	-4.792800	2.563388
C	-1.144144	-6.366655	2.169450
C	-1.306514	-5.824350	0.897916
C	-0.152637	-5.830644	2.994614
C	-1.999414	-7.497612	2.648769
H	2.081580	3.389762	1.648948
H	1.115414	3.629183	0.200532
H	0.405947	2.841606	1.603024
H	0.140759	-2.218802	-0.647078
H	1.284812	-3.396863	-1.278072
H	4.429341	-1.605361	0.677609
H	4.947271	-0.638980	-0.717399
H	5.150477	-0.009629	0.923440
H	-2.169831	1.132041	0.968269
H	-3.585403	3.140633	1.074667
H	-0.345067	5.566287	-2.414107
H	-1.440471	4.798579	-3.552293
H	-2.050655	5.985484	-2.411610
H	-0.670497	-4.392605	-0.538065
H	1.409616	-4.397958	3.224094
H	-2.069917	-6.220608	0.239677
H	-0.009213	-6.235473	3.989528
H	-1.397125	-8.385295	2.851094
H	-2.507432	-7.240780	3.579744
H	-2.757630	-7.769435	1.915989

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	1.733811
Cl2	C21	1.734362
O3	C14	1.417060
O3	C9	1.327355
O4	C11	1.220633
O5	C19	1.211828
N6	C15	1.443469
N6	C9	1.328847
N6	N7	1.346186
N7	C10	1.308842
C8	C10	1.428305
C8	C9	1.404407
C8	C11	1.439222
C10	C13	1.488437
C11	C12	1.501783
C12	C18	1.386844
C12	C16	1.385241
C13	H30	1.089475
C13	H32	1.089343
C13	H31	1.090255
C14	C19	1.512572
C14	H33	1.091397
C14	H34	1.091368
C15	H37	1.085640
C15	H36	1.089269
C15	H35	1.086608
C16	C17	1.397298
C17	C21	1.395099
C17	C23	1.495986
C18	C22	1.381221
C18	H38	1.082410
C19	C20	1.479664
C20	C25	1.397465
C20	C24	1.393896
C21	C22	1.387004
C22	H39	1.081291
C23	H40	1.090939
C23	H42	1.085802
C23	H41	1.090580
C24	H43	1.082440
C24	C27	1.385709
C25	C28	1.380332
C25	H44	1.082281
C26	C28	1.396886
C26	C29	1.496762
C26	C27	1.391854
C27	H45	1.083090
C28	H46	1.083656
C29	H47	1.091636
C29	H48	1.091219
C29	H49	1.088920

Solvation input


CPCM Dielectric	-0.03185885Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09658232	Eh
Nuclear Repulsion	2984.10909754	Eh
Electronic Energy	-5090.20567986	Eh
One Electron Energy	-8820.23986066	Eh
Two Electron Energy	3730.03418080	Eh
Potential Energy	-4205.80706661	Eh
Kinetic Energy	2099.71048429	Eh
Virial Ratio	2.00304142
Dispersion correction	-0.026487170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.22465	-6.96249	-0.73784
y	-32.10185	30.30346	-1.79839
z	15.11929	-14.54734	0.57195
μ [Debye]			5.15035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09658232	Eh
Final Single Point Energy	-2106.12306949
CPCM Dielectric	-0.03185885	Eh
Nuclear Repulsion	2984.10909754	Eh
Dispersion correction	-0.026487170	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License