propamocarb_CONF463_water

Title:	propamocarb_CONF463_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397864
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF463_water
O	-2.164202	0.609994	-0.918455
O	-1.468717	1.760388	0.896966
N	3.396940	-1.121908	0.335381
N	-0.091108	1.370916	-0.868655
C	1.915657	0.886685	0.539849
C	2.460363	-0.231581	-0.335616
C	1.111202	1.902866	-0.261335
C	3.962916	-2.035037	-0.637982
C	2.739379	-1.882866	1.379829
C	-3.479074	0.452267	-0.370425
C	-3.576621	-0.682168	0.628091
C	-1.251979	1.276311	-0.202015
C	-3.145322	-2.027924	0.067142
H	1.293984	0.496712	1.349452
H	2.746947	1.420658	1.006925
H	2.985970	0.223424	-1.180289
H	1.623204	-0.805687	-0.768479
H	0.838831	2.744929	0.372945
H	1.727627	2.309879	-1.063942
H	0.010319	0.832830	-1.715814
H	3.209882	-2.670196	-1.129165
H	4.688324	-2.694274	-0.160023
H	4.486611	-1.480901	-1.417958
H	1.881318	-2.466816	1.012490
H	2.381480	-1.232928	2.177470
H	3.445289	-2.581364	1.830268
H	-4.106985	0.241174	-1.236394
H	-3.824590	1.391318	0.065056
H	-3.007582	-0.447586	1.529956
H	-4.624591	-0.730397	0.934970
H	-2.085307	-2.043602	-0.188605
H	-3.313109	-2.821685	0.795058
H	-3.708608	-2.282635	-0.832509

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	C10	1.433214
O1	C12	1.337690
O2	C12	1.220273
N3	C6	1.456055
N3	C8	1.449679
N3	C9	1.449936
N4	C7	1.448226
N4	C12	1.342006
N4	H20	1.008713
C5	C7	1.523702
C5	C6	1.521073
C5	H15	1.092854
C5	H14	1.092709
C6	H16	1.093967
C6	H17	1.103541
C7	H19	1.090787
C7	H18	1.088838
C8	H23	1.090727
C8	H21	1.100794
C8	H22	1.090530
C9	H24	1.101001
C9	H26	1.090460
C9	H25	1.089377
C10	H28	1.091257
C10	C11	1.514428
C10	H27	1.090291
C11	H30	1.093042
C11	H29	1.091877
C11	C13	1.520441
C13	H31	1.090543
C13	H33	1.091577
C13	H32	1.089987

Solvation input


CPCM Dielectric	-0.02721833Eh
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	-615.05959342	Eh
Nuclear Repulsion	855.94520170	Eh
Electronic Energy	-1471.00479512	Eh
One Electron Energy	-2533.58231300	Eh
Two Electron Energy	1062.57751788	Eh
Potential Energy	-1227.27052824	Eh
Kinetic Energy	612.21093482	Eh
Virial Ratio	2.00465307
Dispersion correction	-0.011955110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.82985	-5.69229	0.13756
y	-11.84090	10.89713	-0.94377
z	0.96531	-2.28549	-1.32018
μ [Debye]			4.13970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05959342	Eh
Final Single Point Energy	-615.07154853
CPCM Dielectric	-0.02721833	Eh
Nuclear Repulsion	855.9452017	Eh
Dispersion correction	-0.011955110	Eh

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