isocarbophos_CONF36_octanol

Title:	isocarbophos_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389672
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
isocarbophos_CONF36_octanol
S	-1.173949	-2.682937	0.941573
P	-1.458406	-1.054547	-0.049111
O	1.766281	-0.442803	-0.333298
O	-0.666820	0.157161	0.704217
O	-2.990780	-0.597194	-0.162638
O	3.159530	1.229922	0.174583
N	-1.035589	-0.881421	-1.639947
C	2.795725	-1.454947	-0.190191
C	0.881157	1.726972	-0.224005
C	-0.423014	1.380655	0.134272
C	2.055273	0.820689	-0.093571
C	2.925155	-1.845495	1.267816
C	2.374750	-2.612186	-1.068818
C	1.123434	3.017393	-0.694260
C	-1.455242	2.299211	0.015339
C	0.092538	3.926937	-0.845135
C	-1.197427	3.565616	-0.483894
C	-3.891046	-0.757463	0.933873
H	3.740042	-1.046026	-0.555582
H	3.234802	-1.008142	1.893553
H	1.982472	-2.238244	1.652255
H	3.681345	-2.624949	1.368960
H	3.135097	-3.392343	-1.025970
H	2.275320	-2.309119	-2.112134
H	1.430307	-3.045335	-0.735074
H	2.131628	3.303122	-0.963946
H	-2.455421	2.035220	0.331813
H	0.296833	4.916399	-1.231063
H	-2.009501	4.274137	-0.581249
H	-0.063804	-1.074558	-1.846762
H	-1.637585	-1.371732	-2.290822
H	-3.926108	-1.793603	1.271105
H	-4.874515	-0.465234	0.574405
H	-3.614053	-0.118306	1.773171

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	P2	1.927180
P2	N7	1.655145
P2	O5	1.603194
P2	O4	1.631670
O3	C11	1.318104
O3	C8	1.450748
O4	C10	1.371574
O5	C18	1.427761
O6	C11	1.207792
N7	H30	1.012146
N7	H31	1.013135
C8	H19	1.091999
C8	C12	1.514947
C8	C13	1.512748
C9	C11	1.488929
C9	C14	1.394641
C9	C10	1.396123
C10	C15	1.386862
C12	H22	1.090689
C12	H21	1.091190
C12	H20	1.090224
C13	H23	1.090233
C13	H24	1.090983
C13	H25	1.091318
C14	H26	1.082047
C14	C16	1.383033
C15	C17	1.385454
C15	H27	1.081760
C16	H28	1.081532
C16	C17	1.387464
C17	H29	1.082102
C18	H33	1.087118
C18	H32	1.090202
C18	H34	1.090719

Solvation input


CPCM Dielectric	-0.02845908Eh
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	-1524.23906288	Eh
Nuclear Repulsion	1747.50228487	Eh
Electronic Energy	-3271.74134775	Eh
One Electron Energy	-5568.44333411	Eh
Two Electron Energy	2296.70198636	Eh
Potential Energy	-3043.64030179	Eh
Kinetic Energy	1519.40123890	Eh
Virial Ratio	2.00318403
Dispersion correction	-0.018804942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97216	-6.26772	-1.29556
y	-4.05358	4.52808	0.47450
z	-2.03336	0.53689	-1.49647
μ [Debye]			5.17370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.23906288	Eh
Final Single Point Energy	-1524.25786783
CPCM Dielectric	-0.02845908	Eh
Nuclear Repulsion	1747.50228487	Eh
Dispersion correction	-0.018804942	Eh

Report data

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