propamocarb_CONF196_water

Title:	propamocarb_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397903
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_CONF196_water
O	-2.291753	0.983237	0.640076
O	-1.072357	1.252131	-1.247320
N	2.616201	-1.477304	0.192621
N	-0.239531	1.773582	0.804050
C	2.098273	0.923510	0.661331
C	1.818593	-0.315653	-0.174454
C	1.118961	2.060939	0.394448
C	4.028957	-1.251096	-0.041006
C	2.178175	-2.619375	-0.585681
C	-3.397142	0.400687	-0.061163
C	-3.414869	-1.108520	0.077111
C	-1.184677	1.320389	-0.034675
C	-2.225278	-1.823956	-0.545604
H	2.071108	0.672166	1.725320
H	3.099549	1.309010	0.455982
H	1.946415	-0.063260	-1.241563
H	0.772504	-0.603768	-0.050873
H	1.450927	2.947776	0.934487
H	1.117186	2.327734	-0.661540
H	-0.410925	1.686990	1.794586
H	4.594929	-2.146302	0.219201
H	4.407928	-0.442795	0.583088
H	4.260507	-1.003863	-1.088544
H	2.729535	-3.512855	-0.290276
H	2.317046	-2.486363	-1.669283
H	1.118447	-2.813541	-0.411021
H	-3.391857	0.699579	-1.109759
H	-4.288232	0.827632	0.398927
H	-3.499130	-1.375696	1.133620
H	-4.338361	-1.450744	-0.397044
H	-1.288257	-1.575874	-0.044541
H	-2.348934	-2.904421	-0.467952
H	-2.115967	-1.580509	-1.603171

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	1.432824
O1	C12	1.339618
O2	C12	1.219747
N3	C8	1.449700
N3	C9	1.449809
N3	C6	1.456144
N4	H20	1.008978
N4	C12	1.342440
N4	C7	1.447705
C5	H15	1.092397
C5	H14	1.093611
C5	C6	1.520619
C5	C7	1.524475
C6	H16	1.103976
C6	H17	1.092055
C7	H19	1.089171
C7	H18	1.090102
C8	H22	1.089249
C8	H21	1.090608
C8	H23	1.100943
C9	H24	1.090673
C9	H25	1.100532
C9	H26	1.091435
C10	H28	1.089957
C10	H27	1.090375
C10	C11	1.515632
C11	H29	1.093021
C11	C13	1.521430
C11	H30	1.093059
C13	H33	1.090717
C13	H32	1.090287
C13	H31	1.091154

Solvation input


CPCM Dielectric	-0.02701981Eh
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	-615.05991471	Eh
Nuclear Repulsion	876.71249763	Eh
Electronic Energy	-1491.77241234	Eh
One Electron Energy	-2575.46046181	Eh
Two Electron Energy	1083.68804947	Eh
Potential Energy	-1227.26168667	Eh
Kinetic Energy	612.20177197	Eh
Virial Ratio	2.00466863
Dispersion correction	-0.013448133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.66045	-7.50934	0.15111
y	-10.67911	10.61061	-0.06850
z	-1.55539	2.65730	1.10192
μ [Debye]			2.83242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05991471	Eh
Final Single Point Energy	-615.07336284
CPCM Dielectric	-0.02701981	Eh
Nuclear Repulsion	876.71249763	Eh
Dispersion correction	-0.013448133	Eh

Report data

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