propamocarb_CONF356_gas

Title:	propamocarb_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398018
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_CONF356_gas
O	-1.790533	-0.156732	0.255227
O	-1.171785	2.003421	0.061561
N	2.969181	-0.914088	0.010422
N	0.237206	0.436271	0.913556
C	2.187767	1.430595	-0.266184
C	2.490248	0.088325	-0.922275
C	1.386900	1.297916	1.026822
C	4.264377	-0.589083	0.560787
C	2.973093	-2.231382	-0.581639
C	-3.082623	0.160677	-0.247972
C	-3.901227	-1.113457	-0.279974
C	-0.925938	0.864459	0.376599
C	-5.307400	-0.850749	-0.801318
H	3.106464	1.983917	-0.052166
H	1.630398	2.040824	-0.980109
H	3.191919	0.240946	-1.760903
H	1.568289	-0.293413	-1.368541
H	2.015234	0.888914	1.817785
H	1.060050	2.282569	1.360181
H	0.389367	-0.551611	1.025494
H	4.561029	-1.349010	1.284881
H	4.236307	0.364213	1.088665
H	5.057340	-0.525219	-0.201707
H	3.661747	-2.329202	-1.436042
H	1.972602	-2.487937	-0.933043
H	3.262004	-2.975512	0.162109
H	-3.006253	0.593114	-1.250123
H	-3.564989	0.908794	0.387936
H	-3.403610	-1.853751	-0.911178
H	-3.951302	-1.540461	0.724532
H	-5.290750	-0.452580	-1.816956
H	-5.897523	-1.766159	-0.818460
H	-5.838108	-0.131382	-0.175720

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	1.343535
O1	C10	1.422482
O2	C12	1.207031
N3	C8	1.444321
N3	C9	1.444235
N3	C6	1.450563
N4	C7	1.441200
N4	C12	1.350767
N4	H20	1.005780
C5	C7	1.526714
C5	H14	1.093606
C5	C6	1.524349
C5	H15	1.092121
C6	H17	1.093108
C6	H16	1.104053
C7	H18	1.089820
C7	H19	1.089725
C8	H21	1.090781
C8	H23	1.101937
C8	H22	1.090053
C9	H24	1.101734
C9	H25	1.091003
C9	H26	1.091036
C10	H27	1.094139
C10	H28	1.093954
C10	C11	1.514779
C11	H30	1.092645
C11	H29	1.092738
C11	C13	1.522543
C13	H33	1.091106
C13	H31	1.091025
C13	H32	1.089272

Total SCF energy

	Value	Units
Total Energy	-615.04661777	Eh
Nuclear Repulsion	854.88176198	Eh
Electronic Energy	-1469.92837975	Eh
One Electron Energy	-2531.28494105	Eh
Two Electron Energy	1061.35656130	Eh
Potential Energy	-1227.29116288	Eh
Kinetic Energy	612.24454511	Eh
Virial Ratio	2.00457672
Dispersion correction	-0.012118221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10624	-3.56148	0.54476
y	-6.94997	5.97774	-0.97222
z	-3.65450	3.61077	-0.04372
μ [Debye]			2.83486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04661777	Eh
Final Single Point Energy	-615.05873599
Nuclear Repulsion	854.88176198	Eh
Dispersion correction	-0.012118221	Eh

Report data

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