molinate_CONF2_octanol

Title:	molinate_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367292
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF2_octanol
S	1.768831	-0.751323	-0.653799
O	1.185108	1.729589	0.012801
N	-0.580693	0.491503	-0.695595
C	-2.687640	-1.275862	0.841671
C	-2.709218	0.185610	1.285787
C	-1.464841	-1.708539	0.041211
C	-2.838960	1.172017	0.124691
C	-1.112908	-0.791991	-1.126120
C	-1.517705	1.594298	-0.509559
C	0.715567	0.680298	-0.391341
C	3.344391	-0.125790	-0.010737
C	3.441793	-0.163690	1.501069
H	-2.766355	-1.919203	1.722105
H	-3.589791	-1.464335	0.250086
H	-3.565187	0.319117	1.951589
H	-1.822947	0.418961	1.885902
H	-1.636038	-2.713748	-0.353529
H	-0.594380	-1.785138	0.698065
H	-3.319319	2.091966	0.466482
H	-3.512377	0.754323	-0.629193
H	-0.401782	-1.280817	-1.794840
H	-1.991772	-0.598198	-1.744016
H	-1.710378	2.078283	-1.472303
H	-1.040247	2.335123	0.127153
H	4.092546	-0.781707	-0.459304
H	3.520632	0.873135	-0.407221
H	4.422390	0.195670	1.818957
H	2.688986	0.467365	1.971327
H	3.319707	-1.178281	1.880313

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.813066
S1	C10	1.796605
O2	C10	1.218528
N3	C8	1.454634
N3	C10	1.344806
N3	C9	1.459026
C4	H14	1.095158
C4	C5	1.527614
C4	H13	1.093274
C4	C6	1.524199
C5	H15	1.092611
C5	C7	1.529044
C5	H16	1.095476
C6	C8	1.525313
C6	H17	1.093423
C6	H18	1.093173
C7	H19	1.092645
C7	H20	1.093755
C7	C9	1.525224
C8	H21	1.091713
C8	H22	1.091674
C9	H23	1.094642
C9	H24	1.087286
C11	C12	1.515414
C11	H25	1.091410
C11	H26	1.089088
C12	H27	1.091679
C12	H29	1.090012
C12	H28	1.089078

Solvation input


CPCM Dielectric	-0.01511678Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-881.46780475	Eh
Nuclear Repulsion	873.74021119	Eh
Electronic Energy	-1755.20801594	Eh
One Electron Energy	-2940.37540506	Eh
Two Electron Energy	1185.16738912	Eh
Potential Energy	-1759.95147614	Eh
Kinetic Energy	878.48367139	Eh
Virial Ratio	2.00339691
Dispersion correction	-0.011977821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58703	6.51878	-1.06825
y	-2.26222	1.33980	-0.92242
z	5.85423	-6.03671	-0.18248
μ [Debye]			3.61732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46780475	Eh
Final Single Point Energy	-881.47978257
CPCM Dielectric	-0.01511678	Eh
Nuclear Repulsion	873.74021119	Eh
Dispersion correction	-0.011977821	Eh

Report data

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