Mecarbam_CONF1060_octanol

Title:	Mecarbam_CONF1060_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382446
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_CONF1060_octanol
S	-1.504936	0.262114	1.966271
S	-3.621173	-0.640479	-0.348368
P	-1.749288	-0.382260	-0.001009
O	-0.937323	0.640078	-0.923535
O	-0.761265	-1.618627	-0.216533
O	3.103766	0.371168	-1.040326
O	0.406171	2.618682	1.695084
O	2.582489	-0.739571	0.826689
N	1.903064	1.442467	0.492013
C	0.313462	0.303308	2.095403
C	0.879898	1.538564	1.422872
C	-1.496596	1.934338	-1.242006
C	-1.003707	-2.874139	0.447352
C	2.283327	2.663151	-0.223607
C	2.531583	0.251506	0.140072
C	-1.932881	1.971310	-2.683697
C	0.149683	-3.794047	0.145524
C	3.830611	-0.752205	-1.569543
C	2.914171	-1.708916	-2.294126
H	0.722345	-0.645255	1.778800
H	0.521197	0.395601	3.164586
H	-0.708684	2.661532	-1.049122
H	-2.329928	2.170848	-0.575986
H	-1.946327	-3.293377	0.088900
H	-1.095242	-2.708990	1.524338
H	1.940219	3.525379	0.335545
H	1.840852	2.694976	-1.218798
H	3.364684	2.729426	-0.308038
H	-1.103082	1.750989	-3.356094
H	-2.299718	2.970520	-2.922047
H	-2.738216	1.262511	-2.876740
H	-0.020226	-4.748894	0.643758
H	1.093145	-3.389040	0.512093
H	0.239854	-3.987704	-0.923591
H	4.389553	-1.249337	-0.775435
H	4.549199	-0.308574	-2.257659
H	3.512972	-2.506966	-2.734896
H	2.185089	-2.169806	-1.626435
H	2.377176	-1.209978	-3.102480

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	1.823443
S1	P3	2.084494
S2	P3	1.921273
P3	O5	1.597261
P3	O4	1.598598
O4	C12	1.445448
O5	C13	1.440775
O6	C15	1.317214
O6	C18	1.438868
O7	C11	1.210443
O8	C15	1.206759
N9	C15	1.391864
N9	C11	1.386579
N9	C14	1.465190
C10	C11	1.516247
C10	H21	1.093080
C10	H20	1.080368
C12	H22	1.089413
C12	H23	1.092686
C12	C16	1.506713
C13	H24	1.092145
C13	H25	1.093413
C13	C17	1.505868
C14	H27	1.089588
C14	H28	1.086671
C14	H26	1.083426
C16	H29	1.090516
C16	H30	1.090780
C16	H31	1.090058
C17	H32	1.090339
C17	H34	1.090248
C17	H33	1.090194
C18	H36	1.089349
C18	H35	1.090946
C18	C19	1.510026
C19	H37	1.090745
C19	H39	1.091210
C19	H38	1.090776

Solvation input


CPCM Dielectric	-0.02881486Eh
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	-1961.99630084	Eh
Nuclear Repulsion	2186.35523317	Eh
Electronic Energy	-4148.35153401	Eh
One Electron Energy	-7050.25227044	Eh
Two Electron Energy	2901.90073644	Eh
Potential Energy	-3918.32748813	Eh
Kinetic Energy	1956.33118729	Eh
Virial Ratio	2.00289578
Dispersion correction	-0.022689240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.66987	-12.88987	2.78001
y	-5.56676	5.17154	-0.39522
z	-14.92222	13.80023	-1.12199
μ [Debye]			7.68595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99630084	Eh
Final Single Point Energy	-1962.01899008
CPCM Dielectric	-0.02881486	Eh
Nuclear Repulsion	2186.35523317	Eh
Dispersion correction	-0.022689240	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License