propamocarb_CONF5_water

Title:	propamocarb_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465019
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C9H21N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
propamocarb_CONF5_water
O	-1.375421	-0.107139	-0.875691
O	-1.371147	-2.013648	0.340140
N	2.799272	0.757529	-0.708151
N	0.531472	-0.827070	-0.035048
C	2.854195	-1.576219	0.120571
C	3.455680	-0.179406	0.198896
C	1.443753	-1.698013	0.676483
C	3.394838	2.079785	-0.644284
C	-1.455589	2.365841	1.068781
C	-2.787662	-0.168314	-1.043346
C	-3.551326	0.298755	0.178313
C	-0.774604	-1.062012	-0.138933
C	-3.292219	1.719735	0.601056
H	2.877484	-1.930286	-0.914636
H	3.490924	-2.255085	0.690901
H	4.534664	-0.243644	-0.000778
H	3.356818	0.203523	1.219164
H	1.107895	-2.730958	0.585474
H	1.451781	-1.458763	1.744606
H	0.947225	0.018810	-0.422696
H	4.478187	2.082001	-0.817361
H	3.217615	2.522870	0.336503
H	2.936471	2.732614	-1.386122
H	-1.796436	3.336035	1.397613
H	-1.028699	2.329722	0.079648
H	-0.824241	1.880797	1.814939
H	-3.111159	-1.173012	-1.317997
H	-2.997295	0.489547	-1.885830
H	-4.615419	0.306189	-0.082596
H	-3.449316	-0.383477	1.020817
H	-3.902023	2.068067	1.428919
H	-2.250012	1.500461	1.286498
H	-3.253522	2.439397	-0.205707
H	2.919477	0.401383	-1.650365

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C12	1.347433
O1	C10	1.423473
O2	C12	1.221059
N3	C8	1.451599
N3	H34	1.014424
N3	C6	1.459950
N4	H20	1.019134
N4	C7	1.448128
N4	C12	1.331099
C5	C6	1.522828
C5	H14	1.094331
C5	H15	1.091586
C5	C7	1.520927
C6	H16	1.099183
C6	H17	1.094237
C7	H18	1.089981
C7	H19	1.094619
C8	H22	1.090722
C8	H23	1.089316
C8	H21	1.097090
C9	H32	1.194735
C9	H25	1.077926
C9	H24	1.079622
C9	H26	1.091155
C10	H28	1.089269
C10	H27	1.090643
C10	C11	1.514525
C11	H29	1.095638
C11	H30	1.088880
C11	C13	1.505002
C13	H32	1.266534
C13	H33	1.081794
C13	H31	1.085612

Solvation input


CPCM Dielectric	-0.12430433Eh
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	-615.41848571	Eh
Nuclear Repulsion	880.73068830	Eh
Electronic Energy	-1496.14917402	Eh
One Electron Energy	-2568.34169171	Eh
Two Electron Energy	1072.19251770	Eh
Potential Energy	-1227.91572953	Eh
Kinetic Energy	612.49724382	Eh
Virial Ratio	2.00476940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.99555	-6.81109	-2.81555
y	11.48868	-6.94680	4.54188
z	3.12602	-2.17722	0.94881
μ [Debye]			13.79524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.41848571	Eh
Dispersion correction	-0.01331945	Eh
Final Single Point Energy	-615.43180517	Eh
CPCM Dielectric	-0.12430433	Eh
Nuclear Repulsion	880.7306883	Eh

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