Tebupirimfos_CONF361_water

Title:	Tebupirimfos_CONF361_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392825
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_CONF361_water
S	1.638219	0.202378	2.007469
P	2.146365	-0.152834	0.192813
O	3.006278	0.939307	-0.568716
O	0.897862	-0.415924	-0.826103
O	3.078877	-1.399796	-0.114615
N	-2.524081	0.668731	-1.021895
N	-2.361357	-1.000756	0.623749
C	-4.546894	-0.049823	0.168584
C	-4.747305	0.528579	1.574930
C	-5.148727	-1.457370	0.105683
C	-5.262697	0.839536	-0.843353
C	-3.057605	-0.127868	-0.104309
C	2.958744	2.360172	-0.254048
C	-0.428076	-0.298835	-0.527005
C	-1.216195	0.589040	-1.229748
C	-1.060951	-1.093539	0.415274
C	4.194725	2.970901	-0.872360
C	1.676073	2.974142	-0.770922
C	2.867992	-2.705827	0.464345
C	1.942870	-3.556767	-0.369882
H	-4.321359	1.530434	1.658337
H	-4.287383	-0.099294	2.338667
H	-5.813133	0.600858	1.800881
H	-6.223825	-1.409328	0.290551
H	-5.001493	-1.909783	-0.877507
H	-4.712381	-2.121473	0.851177
H	-6.330686	0.850269	-0.619371
H	-5.145351	0.474235	-1.864273
H	-4.910757	1.870246	-0.812376
H	3.005591	2.462989	0.833195
H	-0.786688	1.236333	-1.987922
H	-0.513209	-1.825008	0.998617
H	4.181847	2.889504	-1.960121
H	4.238231	4.029223	-0.615694
H	5.103468	2.501022	-0.495995
H	1.566094	2.820131	-1.845066
H	1.691117	4.048281	-0.584607
H	0.796415	2.572569	-0.265576
H	3.860099	-3.150893	0.514816
H	2.499113	-2.599408	1.486934
H	2.287470	-3.628436	-1.401613
H	1.927963	-4.564690	0.045865
H	0.918527	-3.186189	-0.367700

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	1.917646
P2	O5	1.587137
P2	O4	1.632840
P2	O3	1.584976
O3	C13	1.456068
O4	C14	1.364288
O5	C19	1.444086
N6	C15	1.326695
N6	C12	1.327095
N7	C16	1.320275
N7	C12	1.332953
C8	C9	1.533794
C8	C11	1.525565
C8	C12	1.516095
C8	C10	1.532106
C9	H21	1.091833
C9	H23	1.091910
C9	H22	1.090434
C10	H25	1.092254
C10	H24	1.091934
C10	H26	1.089583
C11	H29	1.089580
C11	H28	1.090639
C11	H27	1.091276
C13	H30	1.093098
C13	C18	1.513064
C13	C17	1.510943
C14	C16	1.385632
C14	C15	1.379602
C15	H31	1.085492
C16	H32	1.084139
C17	H33	1.090878
C17	H34	1.089870
C17	H35	1.090069
C18	H38	1.091070
C18	H37	1.090282
C18	H36	1.090688
C19	H39	1.088535
C19	H40	1.092284
C19	C20	1.508603
C20	H42	1.090402
C20	H41	1.090117
C20	H43	1.089317

Solvation input


CPCM Dielectric	-0.02444434Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18447179	Eh
Nuclear Repulsion	2012.85052197	Eh
Electronic Energy	-3597.03499376	Eh
One Electron Energy	-6174.58380738	Eh
Two Electron Energy	2577.54881362	Eh
Potential Energy	-3163.09589798	Eh
Kinetic Energy	1578.91142618	Eh
Virial Ratio	2.00333967
Dispersion correction	-0.021506992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.14041	17.86678	0.72638
y	3.41625	-3.51471	-0.09846
z	-3.65602	3.03194	-0.62408
μ [Debye]			2.44699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18447179	Eh
Final Single Point Energy	-1584.20597878
CPCM Dielectric	-0.02444434	Eh
Nuclear Repulsion	2012.85052197	Eh
Dispersion correction	-0.021506992	Eh

Report data

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