propamocarb_CONF481_water

Title:	propamocarb_CONF481_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397860
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_CONF481_water
O	-2.444680	0.960586	0.841685
O	-1.441352	0.824331	-1.179239
N	3.810215	-1.333628	-0.285900
N	-0.273156	1.338301	0.702855
C	1.699943	-0.087729	0.224848
C	3.089772	-0.072504	-0.391795
C	1.045300	1.282616	0.110414
C	4.186336	-1.602681	1.089171
C	5.007151	-1.271352	-1.102127
C	-3.730126	0.688286	0.272913
C	-3.972563	-0.789205	0.035360
C	-1.384979	1.014423	0.024472
C	-5.386323	-1.020284	-0.477587
H	1.078397	-0.833812	-0.277161
H	1.743065	-0.363080	1.281443
H	3.674959	0.751330	0.053836
H	2.990113	0.167297	-1.453965
H	1.662271	2.029996	0.610752
H	0.975699	1.590128	-0.932781
H	-0.326825	1.369717	1.709755
H	4.771359	-2.521208	1.141646
H	3.309967	-1.748125	1.719297
H	4.790235	-0.797276	1.534969
H	5.554407	-2.212538	-1.040325
H	5.696735	-0.466944	-0.803712
H	4.745487	-1.110933	-2.148675
H	-3.870500	1.261726	-0.646028
H	-4.439916	1.070116	1.007274
H	-3.252100	-1.180636	-0.685364
H	-3.822156	-1.337271	0.968611
H	-6.132906	-0.672483	0.238308
H	-5.560498	-0.495162	-1.418215
H	-5.568972	-2.079765	-0.654818

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	1.339291
O1	C10	1.431789
O2	C12	1.219932
N3	C9	1.450090
N3	C8	1.450750
N3	C6	1.456257
N4	C7	1.446518
N4	H20	1.008819
N4	C12	1.342107
C5	C7	1.522990
C5	H15	1.092735
C5	C6	1.520561
C5	H14	1.093148
C6	H16	1.104415
C6	H17	1.093454
C7	H18	1.090673
C7	H19	1.089800
C8	H23	1.100957
C8	H21	1.090274
C8	H22	1.089144
C9	H24	1.090477
C9	H26	1.090626
C9	H25	1.100750
C10	C11	1.515977
C10	H27	1.092241
C10	H28	1.090359
C11	H30	1.092683
C11	C13	1.521588
C11	H29	1.091663
C13	H32	1.091270
C13	H33	1.089620
C13	H31	1.091264

Solvation input


CPCM Dielectric	-0.02765684Eh
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	-615.06042071	Eh
Nuclear Repulsion	823.67632160	Eh
Electronic Energy	-1438.73674231	Eh
One Electron Energy	-2469.23102106	Eh
Two Electron Energy	1030.49427875	Eh
Potential Energy	-1227.26222911	Eh
Kinetic Energy	612.20180840	Eh
Virial Ratio	2.00466940
Dispersion correction	-0.010894153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27392	-6.76670	0.50722
y	-6.95022	7.26580	0.31557
z	0.38206	1.19685	1.57891
μ [Debye]			4.29091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06042071	Eh
Final Single Point Energy	-615.07131487
CPCM Dielectric	-0.02765684	Eh
Nuclear Repulsion	823.6763216	Eh
Dispersion correction	-0.010894153	Eh

Report data

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