Tebupirimfos_CONF64_octanol

Title:	Tebupirimfos_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392940
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_CONF64_octanol
S	1.758219	0.131929	1.884824
P	1.913571	0.002827	-0.022189
O	3.064718	0.835665	-0.723948
O	0.623320	0.506398	-0.872225
O	2.087854	-1.439879	-0.663722
N	-2.411237	-1.135768	0.263452
N	-2.929238	0.916188	-0.741239
C	-4.749458	-0.443702	0.155058
C	-5.623461	0.195232	-0.924973
C	-5.050922	0.214123	1.509023
C	-5.068360	-1.936351	0.237945
C	-3.278113	-0.216588	-0.138788
C	3.662496	2.036509	-0.159755
C	-0.676370	0.222906	-0.576422
C	-1.121934	-0.930908	0.046395
C	-1.644795	1.137701	-0.954657
C	4.976559	2.229639	-0.880132
C	2.724398	3.213210	-0.312733
C	3.049840	-2.385864	-0.147108
C	2.351243	-3.488968	0.604441
H	-5.413597	-0.221176	-1.912412
H	-5.487019	1.274351	-0.981850
H	-6.676100	0.005635	-0.706441
H	-4.447854	-0.220670	2.308650
H	-4.854759	1.287734	1.486137
H	-6.101470	0.073673	1.772464
H	-6.133995	-2.073069	0.431929
H	-4.521246	-2.433980	1.037711
H	-4.836191	-2.452318	-0.696019
H	3.851088	1.850125	0.900818
H	-0.446311	-1.713668	0.372102
H	-1.366349	2.064597	-1.446606
H	5.497167	3.089409	-0.458069
H	5.626269	1.361366	-0.766246
H	4.827481	2.417089	-1.944779
H	3.207404	4.113036	0.069943
H	1.801614	3.077195	0.253260
H	2.469624	3.386797	-1.359279
H	3.579899	-2.773063	-1.016304
H	3.783711	-1.885377	0.488181
H	3.086962	-4.229818	0.919495
H	1.852984	-3.111829	1.496784
H	1.616537	-3.995184	-0.021304

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	1.917681
P2	O4	1.625082
P2	O3	1.584684
P2	O5	1.588502
O3	C13	1.455225
O4	C14	1.362740
O5	C19	1.444713
N6	C12	1.325957
N6	C15	1.323398
N7	C12	1.329602
N7	C16	1.320761
C8	C12	1.517492
C8	C11	1.528584
C8	C10	1.535199
C8	C9	1.529243
C9	H23	1.091674
C9	H22	1.089197
C9	H21	1.092005
C10	H25	1.091625
C10	H26	1.092144
C10	H24	1.091851
C11	H29	1.091977
C11	H27	1.091742
C11	H28	1.089309
C13	C18	1.512632
C13	H30	1.093216
C13	C17	1.510961
C14	C16	1.384832
C14	C15	1.384816
C15	H31	1.084096
C16	H32	1.085671
C17	H33	1.090126
C17	H34	1.090409
C17	H35	1.091254
C18	H36	1.090607
C18	H37	1.091045
C18	H38	1.091009
C19	H40	1.092083
C19	H39	1.089214
C19	C20	1.506553
C20	H41	1.090596
C20	H42	1.089391
C20	H43	1.089773

Solvation input


CPCM Dielectric	-0.01918678Eh
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	-1584.19536973	Eh
Nuclear Repulsion	1989.99827940	Eh
Electronic Energy	-3574.19364912	Eh
One Electron Energy	-6129.11551713	Eh
Two Electron Energy	2554.92186800	Eh
Potential Energy	-3163.11048400	Eh
Kinetic Energy	1578.91511427	Eh
Virial Ratio	2.00334423
Dispersion correction	-0.020539837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13518	11.93860	1.80342
y	-0.83621	0.91149	0.07528
z	0.23406	-0.77430	-0.54024
μ [Debye]			4.78902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19536973	Eh
Final Single Point Energy	-1584.21590956
CPCM Dielectric	-0.01918678	Eh
Nuclear Repulsion	1989.9982794	Eh
Dispersion correction	-0.020539837	Eh

Report data

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