Isofenphos_CONF93_octanol

Title:	Isofenphos_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382901
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF93_octanol
S	2.697593	1.653941	-0.725518
P	1.559335	0.197903	-0.181494
O	0.643923	0.530683	1.142085
O	0.429856	-0.270010	-1.215756
O	-2.674716	-1.055794	-0.369190
O	-1.191514	-1.584936	1.221200
N	2.320402	-1.198156	0.225344
C	3.636576	-1.262547	0.867114
C	3.585874	-0.867893	2.335833
C	4.188428	-2.666430	0.680194
C	-0.484671	1.297921	1.077840
C	-1.717253	0.702804	0.805802
C	0.257708	0.276946	-2.536430
C	-2.906097	-2.443794	-0.714804
C	-0.386227	2.665393	1.281043
C	-2.851960	1.508372	0.744859
C	-1.814172	-0.765730	0.590527
C	-1.528854	3.449190	1.233626
C	-2.762530	2.872717	0.966595
C	-3.396195	-2.441555	-2.145810
C	-3.904945	-3.060145	0.243499
C	-0.707238	1.435758	-2.540420
H	4.281095	-0.561148	0.333717
H	1.698225	-1.955558	0.492532
H	4.571705	-0.957810	2.794095
H	2.898571	-1.509558	2.890856
H	3.260435	0.165373	2.462190
H	4.237631	-2.936139	-0.375049
H	5.194284	-2.739329	1.093304
H	3.567294	-3.405896	1.191151
H	1.225570	0.573284	-2.944340
H	-0.119873	-0.547475	-3.140675
H	-1.955340	-2.978536	-0.658216
H	0.580877	3.107272	1.481835
H	-3.816446	1.065179	0.534642
H	-1.451137	4.515507	1.400704
H	-3.654320	3.483803	0.930421
H	-3.553205	-3.467744	-2.478265
H	-4.343134	-1.908604	-2.247548
H	-2.668018	-1.985509	-2.817938
H	-4.082300	-4.099431	-0.035764
H	-4.861891	-2.536575	0.206891
H	-3.547455	-3.056058	1.272962
H	-0.337402	2.271689	-1.945571
H	-1.689234	1.146529	-2.166840
H	-0.832162	1.788272	-3.565493

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	1.926562
P2	O3	1.643345
P2	O4	1.601363
P2	N7	1.641256
O3	C11	1.366201
O4	C13	1.439783
O5	C17	1.321261
O5	C14	1.448976
O6	C17	1.206876
N7	C8	1.465718
N7	H24	1.015949
C8	C9	1.521663
C8	C10	1.519989
C8	H23	1.091731
C9	H25	1.090849
C9	H26	1.091865
C9	H27	1.090649
C10	H28	1.090276
C10	H29	1.089826
C10	H30	1.092563
C11	C15	1.385988
C11	C12	1.395503
C12	C16	1.392916
C12	C17	1.487390
C13	H32	1.089656
C13	H31	1.091313
C13	C22	1.507973
C14	H33	1.092287
C14	C20	1.512607
C14	C21	1.515233
C15	H34	1.082065
C15	C18	1.386428
C16	C19	1.385136
C16	H35	1.082056
C18	H36	1.082121
C18	C19	1.387654
C19	H37	1.081677
C20	H40	1.090860
C20	H39	1.091367
C20	H38	1.090065
C21	H43	1.089775
C21	H42	1.091426
C21	H41	1.090669
C22	H45	1.089739
C22	H46	1.091168
C22	H44	1.090598

Solvation input


CPCM Dielectric	-0.02564255Eh
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	-1681.50983508	Eh
Nuclear Repulsion	2377.47207973	Eh
Electronic Energy	-4058.98191481	Eh
One Electron Energy	-7036.71343290	Eh
Two Electron Energy	2977.73151809	Eh
Potential Energy	-3357.35532169	Eh
Kinetic Energy	1675.84548661	Eh
Virial Ratio	2.00337999
Dispersion correction	-0.026614238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78193	4.14178	-1.64015
y	-15.52563	14.71366	-0.81197
z	-5.77698	4.92699	-0.84999
μ [Debye]			5.12907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.50983508	Eh
Final Single Point Energy	-1681.53644932
CPCM Dielectric	-0.02564255	Eh
Nuclear Repulsion	2377.47207973	Eh
Dispersion correction	-0.026614238	Eh

Report data

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