eptc_CONF23_octanol

Title:	eptc_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368173
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF23_octanol
S	-1.728907	-0.756716	-0.308447
O	-0.852267	1.666466	0.249371
N	0.665617	0.014948	0.552980
C	1.699985	0.983814	0.900501
C	1.026792	-1.391574	0.464405
C	2.378191	1.639251	-0.297088
C	1.510547	-1.843083	-0.908855
C	-0.548496	0.487106	0.215431
C	3.394068	2.680452	0.146946
C	1.745732	-3.344690	-0.939979
C	-3.218931	0.258308	-0.497757
C	-3.936837	0.530470	0.808294
H	2.442318	0.457789	1.502667
H	1.265553	1.750583	1.543935
H	0.178413	-2.003318	0.782409
H	1.807724	-1.571530	1.205114
H	2.873586	0.877495	-0.903340
H	1.626826	2.108284	-0.936000
H	0.775360	-1.567583	-1.668713
H	2.434804	-1.318719	-1.162328
H	3.881913	3.144295	-0.710903
H	2.921863	3.476706	0.725515
H	4.175671	2.240065	0.769231
H	2.108830	-3.665868	-1.916491
H	2.486107	-3.650341	-0.198168
H	0.825724	-3.895059	-0.733675
H	-2.954353	1.178090	-1.017230
H	-3.853395	-0.317417	-1.173522
H	-4.245034	-0.396157	1.292163
H	-3.311588	1.086567	1.505431
H	-4.834025	1.123507	0.620797

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	C8	1.793017
S1	C11	1.812811
O2	C8	1.218326
N3	C8	1.345713
N3	C5	1.454853
N3	C4	1.459243
C4	H14	1.091180
C4	C6	1.524395
C4	H13	1.091038
C5	H15	1.093208
C5	C7	1.524376
C5	H16	1.091279
C6	H17	1.092351
C6	C9	1.520944
C6	H18	1.092131
C7	C10	1.520232
C7	H20	1.092455
C7	H19	1.092604
C9	H22	1.091668
C9	H23	1.091825
C9	H21	1.090435
C10	H24	1.090216
C10	H25	1.091724
C10	H26	1.091734
C11	H27	1.088969
C11	C12	1.515002
C11	H28	1.091175
C12	H30	1.089119
C12	H31	1.091693
C12	H29	1.089840

Solvation input


CPCM Dielectric	-0.01569526Eh
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	-882.67602123	Eh
Nuclear Repulsion	865.15099728	Eh
Electronic Energy	-1747.82701851	Eh
One Electron Energy	-2924.37959095	Eh
Two Electron Energy	1176.55257244	Eh
Potential Energy	-1762.32253632	Eh
Kinetic Energy	879.64651509	Eh
Virial Ratio	2.00344400
Dispersion correction	-0.011930233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.02863	-9.22702	0.80161
y	-0.99405	-0.06156	-1.05561
z	-0.43489	0.48164	0.04674
μ [Debye]			3.37119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67602123	Eh
Final Single Point Energy	-882.68795146
CPCM Dielectric	-0.01569526	Eh
Nuclear Repulsion	865.15099728	Eh
Dispersion correction	-0.011930233	Eh

Report data

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