butamifos_CONF296_octanol

Title:	butamifos_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378633
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butamifos_CONF296_octanol
S	0.269922	1.998350	1.899497
P	0.789792	0.546980	0.744573
O	-0.211946	-0.761097	0.753465
O	0.743739	0.832002	-0.833857
O	-0.873045	-0.865099	-3.117183
O	-0.005782	-2.135232	-1.635757
N	2.221070	-0.133549	1.117791
N	-0.816987	-1.317351	-1.997309
C	2.938077	-1.147418	0.340189
C	4.009795	-0.520866	-0.552768
C	3.486512	-2.206890	1.283228
C	5.105713	0.227851	0.188357
C	-1.488754	-0.649429	0.293498
C	0.787705	2.151779	-1.408127
C	-1.813688	-0.880461	-1.043958
C	-2.489514	-0.269311	1.169345
C	-3.808495	-0.130978	0.744634
C	-3.114560	-0.715649	-1.491220
C	-4.104301	-0.350773	-0.598079
C	-0.599077	2.628725	-1.754947
C	-4.877312	0.237708	1.723599
H	2.212250	-1.633046	-0.313877
H	3.519780	0.155051	-1.257904
H	4.452857	-1.318734	-1.155496
H	2.708255	0.266427	1.907187
H	4.042514	-2.962178	0.726390
H	2.677694	-2.709476	1.813947
H	4.160378	-1.781748	2.029352
H	4.704514	1.042574	0.794439
H	5.681788	-0.424865	0.845647
H	5.808141	0.672808	-0.517358
H	1.409759	2.066199	-2.299242
H	1.281704	2.845875	-0.724799
H	-2.228323	-0.083356	2.203588
H	-3.361626	-0.891983	-2.529327
H	-5.120732	-0.240826	-0.952873
H	-0.535471	3.615123	-2.216886
H	-1.226425	2.715852	-0.866703
H	-1.087449	1.960174	-2.465228
H	-4.555027	1.046495	2.379517
H	-5.124447	-0.613170	2.361601
H	-5.791431	0.549070	1.220859

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	1.926289
P2	O4	1.604618
P2	N7	1.628179
P2	O3	1.647611
O3	C13	1.361719
O4	C14	1.439976
O5	N8	1.209046
O6	N8	1.207354
N7	C9	1.465160
N7	H25	1.010186
N8	C15	1.446777
C9	C10	1.529222
C9	H22	1.091083
C9	C11	1.520718
C10	H23	1.092792
C10	H24	1.093699
C10	C12	1.520158
C11	H28	1.091578
C11	H27	1.090157
C11	H26	1.090718
C12	H31	1.090608
C12	H29	1.091819
C12	H30	1.090839
C13	C16	1.383155
C13	C15	1.395617
C14	H33	1.092127
C14	H32	1.090120
C14	C20	1.506959
C15	C18	1.385451
C16	C17	1.392561
C16	H34	1.082801
C17	C21	1.495551
C17	C19	1.392368
C18	H35	1.081574
C18	C19	1.382180
C19	H36	1.082173
C20	H39	1.090856
C20	H37	1.091061
C20	H38	1.090933
C21	H40	1.090061
C21	H42	1.088718
C21	H41	1.091840

Solvation input


CPCM Dielectric	-0.02381271Eh
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	-1658.12355463	Eh
Nuclear Repulsion	2227.13257264	Eh
Electronic Energy	-3885.25612727	Eh
One Electron Energy	-6704.90079214	Eh
Two Electron Energy	2819.64466486	Eh
Potential Energy	-3310.85628908	Eh
Kinetic Energy	1652.73273445	Eh
Virial Ratio	2.00326176
Dispersion correction	-0.024208390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.68272	-13.26062	-0.57790
y	3.49325	-3.20558	0.28768
z	1.14545	-0.84102	0.30443
μ [Debye]			1.81415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12355463	Eh
Final Single Point Energy	-1658.14776302
CPCM Dielectric	-0.02381271	Eh
Nuclear Repulsion	2227.13257264	Eh
Dispersion correction	-0.024208390	Eh

Report data

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