isocarbophos_CONF32_octanol

Title:	isocarbophos_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389674
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_CONF32_octanol
S	-3.547707	0.027481	-0.701712
P	-1.967406	-0.673186	0.141652
O	2.416220	-0.248000	-0.355849
O	-1.209232	0.348416	1.164172
O	-0.720628	-0.994331	-0.815583
O	1.366274	-0.764921	1.554442
N	-2.214845	-2.028359	1.028288
C	3.183294	-1.476556	-0.359610
C	0.874765	1.288448	0.446003
C	-0.485262	1.426517	0.726644
C	1.560513	-0.020696	0.625105
C	3.583790	-1.712389	-1.799529
C	4.379895	-1.354898	0.561756
C	1.587296	2.406572	0.019328
C	-1.121342	2.647653	0.575063
C	0.961924	3.635940	-0.111307
C	-0.392266	3.753732	0.164605
C	-0.868245	-1.844715	-1.951953
H	2.535618	-2.290421	-0.024773
H	2.712393	-1.792141	-2.450909
H	4.224729	-0.912761	-2.175097
H	4.137896	-2.647999	-1.874922
H	4.961112	-2.276964	0.523420
H	4.088547	-1.195107	1.599549
H	5.032497	-0.535837	0.254470
H	2.643536	2.319849	-0.198886
H	-2.178984	2.730294	0.787429
H	1.531558	4.498690	-0.429514
H	-0.889042	4.708861	0.055727
H	-3.126368	-2.168832	1.437336
H	-1.454172	-2.401547	1.582271
H	-0.919156	-2.890885	-1.648207
H	0.009948	-1.694791	-2.576211
H	-1.759633	-1.592707	-2.529051

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	1.923421
P2	O4	1.632190
P2	O5	1.604334
P2	N7	1.638244
O3	C11	1.321428
O3	C8	1.448367
O4	C10	1.370352
O5	C18	1.426983
O6	C11	1.206344
N7	H31	1.012319
N7	H30	1.008924
C8	H19	1.092692
C8	C12	1.513070
C8	C13	1.515114
C9	C10	1.395527
C9	C14	1.392822
C9	C11	1.488686
C10	C15	1.385189
C12	H21	1.091448
C12	H22	1.089992
C12	H20	1.090866
C13	H23	1.090637
C13	H24	1.089693
C13	H25	1.091410
C14	C16	1.385461
C14	H26	1.082026
C15	H27	1.081913
C15	C17	1.386881
C16	H28	1.081701
C16	C17	1.387023
C17	H29	1.082087
C18	H33	1.087841
C18	H34	1.091386
C18	H32	1.090562

Solvation input


CPCM Dielectric	-0.02905801Eh
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	-1524.24113996	Eh
Nuclear Repulsion	1731.92096109	Eh
Electronic Energy	-3256.16210104	Eh
One Electron Energy	-5538.07480032	Eh
Two Electron Energy	2281.91269928	Eh
Potential Energy	-3043.64756615	Eh
Kinetic Energy	1519.40642619	Eh
Virial Ratio	2.00318198
Dispersion correction	-0.017427606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.85027	-20.15310	1.69717
y	-8.14844	7.25729	-0.89115
z	-7.27397	6.75457	-0.51940
μ [Debye]			5.04808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24113996	Eh
Final Single Point Energy	-1524.25856756
CPCM Dielectric	-0.02905801	Eh
Nuclear Repulsion	1731.92096109	Eh
Dispersion correction	-0.017427606	Eh

Report data

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