propamocarb_CONF496_water

Title:	propamocarb_CONF496_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397858
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_CONF496_water
O	-2.467065	0.857060	0.887554
O	-1.514835	0.850526	-1.161336
N	3.923172	-1.280826	-0.278217
N	-0.287742	1.173179	0.726895
C	1.758107	-0.143711	0.253339
C	3.125144	-0.069433	-0.408690
C	1.017570	1.178030	0.103185
C	4.356033	-1.471927	1.093241
C	5.088562	-1.180245	-1.135010
C	-3.774766	0.690730	0.326984
C	-4.086630	-0.744456	-0.047278
C	-1.423922	0.945086	0.052014
C	-5.518158	-0.860593	-0.550879
H	1.168167	-0.946438	-0.198629
H	1.850228	-0.371664	1.319038
H	3.673804	0.804710	-0.013657
H	2.979132	0.121885	-1.475850
H	1.602698	1.982637	0.553221
H	0.899627	1.434871	-0.949163
H	-0.319138	1.155343	1.735300
H	4.922413	-0.614452	1.488866
H	4.997048	-2.351386	1.161084
H	3.508881	-1.644581	1.756162
H	4.785410	-1.077165	-2.177611
H	5.693418	-2.084334	-1.056264
H	5.737253	-0.325431	-0.890283
H	-3.910198	1.356978	-0.528168
H	-4.451755	1.027000	1.112800
H	-3.397934	-1.094763	-0.818421
H	-3.945584	-1.387869	0.824695
H	-5.751201	-1.886789	-0.833454
H	-6.236724	-0.557581	0.212442
H	-5.683522	-0.232810	-1.428055

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	C12	1.339411
O1	C10	1.432476
O2	C12	1.220420
N3	C9	1.449946
N3	C8	1.450788
N3	C6	1.456484
N4	C7	1.446678
N4	H20	1.009051
N4	C12	1.341043
C5	C7	1.522478
C5	H15	1.093692
C5	C6	1.520720
C5	H14	1.093926
C6	H16	1.105081
C6	H17	1.093962
C7	H18	1.091925
C7	H19	1.089639
C8	H21	1.101167
C8	H22	1.090390
C8	H23	1.089468
C9	H25	1.090609
C9	H24	1.090662
C9	H26	1.100635
C10	C11	1.515615
C10	H27	1.092480
C10	H28	1.090366
C11	H30	1.092800
C11	C13	1.521964
C11	H29	1.091640
C13	H33	1.091281
C13	H31	1.089604
C13	H32	1.091243

Solvation input


CPCM Dielectric	-0.02758489Eh
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	-615.06009036	Eh
Nuclear Repulsion	820.53353729	Eh
Electronic Energy	-1435.59362765	Eh
One Electron Energy	-2462.91932494	Eh
Two Electron Energy	1027.32569729	Eh
Potential Energy	-1227.25182066	Eh
Kinetic Energy	612.19173030	Eh
Virial Ratio	2.00468539
Dispersion correction	-0.010788086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.39012	-6.85506	0.53507
y	-6.17057	6.45382	0.28325
z	0.01133	1.53451	1.54585
μ [Debye]			4.21982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06009036	Eh
Final Single Point Energy	-615.07087845
CPCM Dielectric	-0.02758489	Eh
Nuclear Repulsion	820.53353729	Eh
Dispersion correction	-0.010788086	Eh

Report data

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