Mecarbam_CONF879_octanol

Title:	Mecarbam_CONF879_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382356
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF879_octanol
S	0.118530	1.111390	0.884810
S	-1.831612	-1.110349	2.306727
P	-1.507923	-0.160213	0.665424
O	-2.734327	0.690547	0.086779
O	-1.070148	-0.975921	-0.635125
O	3.487162	-0.663568	-0.433220
O	0.092970	0.904105	-2.907265
O	2.899062	1.479730	-0.157791
N	1.793886	0.120986	-1.641479
C	0.222307	1.873966	-0.766575
C	0.703400	0.949110	-1.863930
C	-3.730053	1.306915	0.921687
C	-1.960802	-1.864395	-1.347915
C	1.948055	-1.069077	-2.475565
C	2.747593	0.400158	-0.674855
C	-3.207393	2.510708	1.667596
C	-1.754612	-3.297685	-0.927889
C	4.556746	-0.550862	0.522561
C	4.063922	-0.710833	1.940769
H	0.876026	2.738669	-0.657973
H	-0.755959	2.249254	-1.062214
H	-4.133903	0.563488	1.612002
H	-4.525554	1.592396	0.234694
H	-1.719333	-1.723908	-2.400999
H	-2.999541	-1.560703	-1.206072
H	1.819050	-1.975088	-1.886333
H	2.924502	-1.086118	-2.955199
H	1.194703	-1.056286	-3.254259
H	-2.476531	2.238354	2.428981
H	-4.041657	2.998690	2.173121
H	-2.755300	3.239128	0.993689
H	-0.716875	-3.608489	-1.051685
H	-2.371972	-3.941294	-1.556130
H	-2.047473	-3.460940	0.108931
H	5.087615	0.391851	0.384014
H	5.236776	-1.358720	0.258190
H	3.404318	0.100915	2.245744
H	3.538175	-1.656507	2.075215
H	4.922277	-0.709421	2.613798

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	C10	1.821912
S1	P3	2.076163
S2	P3	1.923904
P3	O4	1.600840
P3	O5	1.596388
O4	C12	1.438211
O5	C13	1.445932
O6	C18	1.438829
O6	C15	1.317901
O7	C11	1.209627
O8	C15	1.206554
N9	C15	1.386310
N9	C11	1.387240
N9	C14	1.461409
C10	H20	1.089428
C10	C11	1.513604
C10	H21	1.088691
C12	H23	1.089165
C12	C16	1.509527
C12	H22	1.091931
C13	H24	1.089509
C13	H25	1.091479
C13	C17	1.507732
C14	H27	1.088020
C14	H28	1.083544
C14	H26	1.088436
C16	H31	1.090474
C16	H29	1.089974
C16	H30	1.090724
C17	H32	1.090331
C17	H34	1.089686
C17	H33	1.090895
C18	H35	1.090745
C18	C19	1.509894
C18	H36	1.088562
C19	H39	1.090754
C19	H38	1.090314
C19	H37	1.089505

Solvation input


CPCM Dielectric	-0.02706599Eh
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	-1961.99452537	Eh
Nuclear Repulsion	2172.22829658	Eh
Electronic Energy	-4134.22282195	Eh
One Electron Energy	-7022.59975902	Eh
Two Electron Energy	2888.37693707	Eh
Potential Energy	-3918.35041153	Eh
Kinetic Energy	1956.35588616	Eh
Virial Ratio	2.00288222
Dispersion correction	-0.021506373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34144	-1.08044	0.26101
y	-5.93381	5.49288	-0.44093
z	-1.50503	0.74872	-0.75631
μ [Debye]			2.32203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99452537	Eh
Final Single Point Energy	-1962.01603174
CPCM Dielectric	-0.02706599	Eh
Nuclear Repulsion	2172.22829658	Eh
Dispersion correction	-0.021506373	Eh

Report data

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