Famphur_CONF4_octanol

Title:	Famphur_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383770
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Famphur_CONF4_octanol
S	-3.730241	-0.116419	-0.509874
S	2.740907	-0.563860	2.036299
P	3.246300	-0.191961	0.232197
O	2.114839	0.561114	-0.670027
O	-4.342345	0.984441	-1.234685
O	-4.072934	-1.482821	-0.863540
O	4.469939	0.787807	-0.033736
O	3.659056	-1.486523	-0.584992
N	-4.111758	0.085579	1.089235
C	-1.971209	0.054198	-0.618645
C	-1.415756	1.313945	-0.809149
C	-1.159865	-1.060845	-0.450998
C	0.769247	0.345081	-0.630371
C	-0.040886	1.458916	-0.808754
C	0.217411	-0.918383	-0.461398
C	-3.621967	-0.946095	1.994445
C	-3.949228	1.435867	1.612839
C	4.492886	2.113040	0.513313
C	4.127188	-1.433123	-1.942558
H	-2.039920	2.184008	-0.961081
H	-1.583564	-2.047614	-0.321767
H	0.404394	2.434520	-0.953952
H	0.839488	-1.796517	-0.351625
H	-2.545632	-0.871914	2.181939
H	-3.852775	-1.939691	1.620313
H	-4.138274	-0.825904	2.945410
H	-4.456691	1.481948	2.574843
H	-4.417716	2.167464	0.960741
H	-2.900503	1.709516	1.768907
H	5.495413	2.500694	0.352862
H	4.280742	2.103019	1.582986
H	3.773861	2.756360	0.005563
H	4.119932	-2.455927	-2.309689
H	5.143745	-1.044710	-1.984946
H	3.475745	-0.827367	-2.572547

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	C10	1.770631
S1	O6	1.452437
S1	N9	1.656354
S1	O5	1.453243
S2	P3	1.910109
P3	O4	1.631360
P3	O7	1.589955
P3	O8	1.585578
O4	C13	1.363400
O7	C18	1.433887
O8	C19	1.437005
N9	C17	1.457345
N9	C16	1.457275
C10	C11	1.389886
C10	C12	1.389138
C11	C14	1.382492
C11	H20	1.081515
C12	H21	1.081635
C12	C15	1.384663
C13	C14	1.388800
C13	C15	1.389034
C14	H22	1.082201
C15	H23	1.081734
C16	H25	1.086499
C16	H24	1.095059
C16	H26	1.088739
C17	H29	1.095018
C17	H27	1.088620
C17	H28	1.086254
C18	H32	1.090260
C18	H30	1.086775
C18	H31	1.090553
C19	H34	1.089059
C19	H35	1.090048
C19	H33	1.086723

Solvation input


CPCM Dielectric	-0.03431042Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1959.52323740	Eh
Nuclear Repulsion	2017.23096159	Eh
Electronic Energy	-3976.75419899	Eh
One Electron Energy	-6706.94422819	Eh
Two Electron Energy	2730.19002920	Eh
Potential Energy	-3913.16401690	Eh
Kinetic Energy	1953.64077950	Eh
Virial Ratio	2.00301102
Dispersion correction	-0.018179015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86574	4.45997	2.59423
y	5.48934	-4.03589	1.45344
z	3.85130	-3.52389	0.32742
μ [Debye]			7.60406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.5232374	Eh
Final Single Point Energy	-1959.54141642
CPCM Dielectric	-0.03431042	Eh
Nuclear Repulsion	2017.23096159	Eh
Dispersion correction	-0.018179015	Eh

Report data

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