Tebupirimfos_CONF187_octanol

Title:	Tebupirimfos_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393056
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF187_octanol
S	1.457701	0.635312	1.816361
P	1.756166	-0.023563	0.038809
O	3.042684	0.469605	-0.743293
O	0.600080	0.359767	-1.043807
O	1.813288	-1.600040	-0.149406
N	-2.742210	0.982633	0.167758
N	-2.663471	-1.165884	-0.778182
C	-4.764416	-0.359269	0.200489
C	-4.893552	-0.284398	1.727073
C	-5.304598	-1.701218	-0.284435
C	-5.582042	0.772233	-0.432615
C	-3.302469	-0.179626	-0.165364
C	3.517096	1.847925	-0.680844
C	-0.721486	0.171117	-0.734666
C	-1.465005	1.161191	-0.111399
C	-1.378762	-0.997398	-1.060870
C	4.718725	1.899662	0.235037
C	3.826012	2.274978	-2.097181
C	2.399595	-2.474804	0.838318
C	3.903193	-2.362630	0.893455
H	-4.321000	-1.074429	2.217477
H	-5.938470	-0.404008	2.020277
H	-4.546634	0.673516	2.115289
H	-4.773680	-2.543665	0.159417
H	-6.356341	-1.791281	-0.006170
H	-5.241180	-1.801846	-1.368486
H	-6.636055	0.662599	-0.170055
H	-5.510729	0.757306	-1.522071
H	-5.254107	1.752344	-0.087027
H	2.721884	2.480567	-0.275675
H	-1.016382	2.112475	0.154747
H	-0.864437	-1.808744	-1.565465
H	5.102235	2.919576	0.278330
H	4.458609	1.600929	1.250674
H	5.520091	1.253325	-0.126361
H	4.168281	3.310121	-2.097977
H	2.942988	2.215656	-2.733816
H	4.614208	1.660749	-2.535419
H	1.951750	-2.266454	1.812256
H	2.094083	-3.474309	0.534486
H	4.285179	-3.122978	1.575756
H	4.355926	-2.532044	-0.083599
H	4.233248	-1.393631	1.269617

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	1.919085
P2	O4	1.629581
P2	O5	1.588700
P2	O3	1.584306
O3	C13	1.459018
O4	C14	1.370290
O5	C19	1.443803
N6	C15	1.319494
N6	C12	1.332556
N7	C16	1.326189
N7	C12	1.325356
C8	C9	1.533865
C8	C10	1.525705
C8	C12	1.517699
C8	C11	1.532850
C9	H23	1.090258
C9	H22	1.091846
C9	H21	1.091999
C10	H25	1.091653
C10	H26	1.090557
C10	H24	1.090227
C11	H28	1.091890
C11	H27	1.091742
C11	H29	1.089766
C13	H30	1.093965
C13	C18	1.511229
C13	C17	1.511763
C14	C15	1.386192
C14	C16	1.379800
C15	H31	1.084914
C16	H32	1.085094
C17	H33	1.090495
C17	H34	1.090147
C17	H35	1.091122
C18	H36	1.090261
C18	H38	1.091138
C18	H37	1.090209
C19	H39	1.092030
C19	C20	1.508784
C19	H40	1.088422
C20	H43	1.090593
C20	H41	1.090677
C20	H42	1.090093

Solvation input


CPCM Dielectric	-0.01888948Eh
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	-1584.19685931	Eh
Nuclear Repulsion	1996.96731504	Eh
Electronic Energy	-3581.16417435	Eh
One Electron Energy	-6143.16853495	Eh
Two Electron Energy	2562.00436060	Eh
Potential Energy	-3163.10634939	Eh
Kinetic Energy	1578.90949008	Eh
Virial Ratio	2.00334875
Dispersion correction	-0.020724809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.32225	6.92070	1.59844
y	-0.84723	0.73377	-0.11346
z	0.60546	-1.10195	-0.49648
μ [Debye]			4.26415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19685931	Eh
Final Single Point Energy	-1584.21758412
CPCM Dielectric	-0.01888948	Eh
Nuclear Repulsion	1996.96731504	Eh
Dispersion correction	-0.020724809	Eh

Report data

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