Bifenazate_CONF38_water

Title:	Bifenazate_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344826
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF38_water
O	2.187236	-1.416102	0.300576
O	2.388341	2.531827	-0.123068
O	1.724368	-3.114215	-1.116451
N	1.875923	0.368777	-1.588749
N	1.822798	-0.976123	-1.843146
C	-1.471245	0.999102	-0.102511
C	0.845760	0.928838	-0.828643
C	-0.437809	0.408338	-0.835497
C	-2.831440	0.424861	-0.132726
C	1.112087	2.082958	-0.071411
C	-1.187110	2.134111	0.646624
C	0.095111	2.671336	0.661898
C	2.274061	-2.285560	1.452966
C	-3.028648	-0.957251	-0.173601
C	-3.956671	1.252413	-0.123060
C	3.658935	-2.892693	1.537533
C	1.939199	-1.419573	2.647321
C	-4.307361	-1.493830	-0.204481
C	-5.235464	0.716080	-0.151334
C	-5.417512	-0.659805	-0.193102
C	1.894866	-1.933005	-0.881452
C	2.759252	3.602092	0.725156
H	-0.646368	-0.465399	-1.440596
H	-1.955213	2.602213	1.248312
H	0.286529	3.546633	1.267992
H	1.525066	-3.074242	1.356920
H	2.803451	0.679996	-1.339448
H	-2.174875	-1.623675	-0.163297
H	-3.833571	2.328350	-0.113418
H	3.885092	-3.516987	0.673171
H	4.423971	-2.118718	1.616224
H	3.727129	-3.522490	2.424729
H	1.969991	-2.021855	3.554669
H	0.938139	-0.995345	2.563200
H	2.653773	-0.602894	2.762877
H	1.525305	-1.261318	-2.764522
H	-4.435813	-2.568223	-0.229878
H	-6.092411	1.377211	-0.150418
H	-6.415152	-1.078183	-0.217388
H	2.598600	3.358386	1.778212
H	2.217301	4.519790	0.484866
H	3.820941	3.771594	0.562296

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.446201
O1	C21	1.322822
O2	C22	1.415106
O2	C10	1.353874
O3	C21	1.216368
N4	N5	1.369780
N4	H27	1.009612
N4	C7	1.397378
N5	H36	1.009342
N5	C21	1.358555
C6	C11	1.389310
C6	C9	1.476752
C6	C8	1.397949
C7	C10	1.405818
C7	C8	1.385105
C8	H23	1.083078
C9	C14	1.396709
C9	C15	1.396811
C10	C12	1.384980
C11	C12	1.390300
C11	H24	1.082188
C12	H25	1.081728
C13	H26	1.091896
C13	C16	1.514476
C13	C17	1.512795
C14	H28	1.083123
C14	C18	1.387075
C15	C19	1.386998
C15	H29	1.082999
C16	H32	1.090143
C16	H31	1.091105
C16	H30	1.089959
C17	H33	1.089483
C17	H35	1.091299
C17	H34	1.090489
C18	C20	1.388583
C18	H37	1.082342
C19	H38	1.082337
C19	C20	1.388505
C20	H39	1.082089
C22	H41	1.092529
C22	H42	1.087400
C22	H40	1.092762

Solvation input


CPCM Dielectric	-0.03542776Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13028541	Eh
Nuclear Repulsion	1794.97095512	Eh
Electronic Energy	-2790.10124053	Eh
One Electron Energy	-4919.88978064	Eh
Two Electron Energy	2129.78854011	Eh
Potential Energy	-1985.90870598	Eh
Kinetic Energy	990.77842057	Eh
Virial Ratio	2.00439237
Dispersion correction	-0.019108417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52601	-5.83144	0.69457
y	-0.77152	2.34407	1.57254
z	13.07037	-11.83353	1.23684
μ [Debye]			5.38303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13028541	Eh
Final Single Point Energy	-995.14939383
CPCM Dielectric	-0.03542776	Eh
Nuclear Repulsion	1794.97095512	Eh
Dispersion correction	-0.019108417	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License