Mecarbam_CONF148_octanol

Title:	Mecarbam_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382434
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_CONF148_octanol
S	-1.247090	-0.094601	-1.625045
S	-0.309168	-1.059114	1.495695
P	-1.757555	-0.455071	0.381733
O	-2.441319	0.857878	0.961271
O	-3.027051	-1.417525	0.216599
O	4.185410	0.512948	0.478002
O	0.140906	2.193869	-0.434297
O	3.243945	-0.125038	-1.449571
N	2.178449	1.325196	-0.022623
C	0.549541	0.099508	-1.476601
C	0.928464	1.298308	-0.625011
C	-3.549728	1.522043	0.315923
C	-2.873798	-2.775543	-0.242228
C	2.396923	2.266338	1.076929
C	3.217736	0.497736	-0.416138
C	-3.378290	3.011198	0.463961
C	-4.103822	-3.552884	0.145385
C	5.352336	-0.294443	0.238742
C	5.134202	-1.729196	0.655296
H	0.903154	0.241554	-2.500391
H	0.968367	-0.832801	-1.109926
H	-4.467882	1.178153	0.793757
H	-3.603415	1.253310	-0.742100
H	-1.980721	-3.216421	0.207506
H	-2.737720	-2.770659	-1.325587
H	1.508260	2.871336	1.207477
H	3.231124	2.931177	0.862387
H	2.585524	1.733658	2.006842
H	-3.314132	3.308107	1.510998
H	-4.242682	3.513183	0.028278
H	-2.488094	3.364653	-0.055713
H	-5.004883	-3.132473	-0.301791
H	-4.231555	-3.586887	1.227486
H	-4.001465	-4.577925	-0.212002
H	6.127137	0.169241	0.846689
H	5.656488	-0.217929	-0.805822
H	6.069308	-2.277687	0.535022
H	4.841657	-1.798522	1.703511
H	4.378281	-2.227035	0.048355

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	P3	2.101826
S1	C10	1.813173
S2	P3	1.924475
P3	O4	1.589727
P3	O5	1.601626
O4	C12	1.444354
O5	C13	1.441604
O6	C15	1.317616
O6	C18	1.439042
O7	C11	1.207745
O8	C15	1.206863
N9	C15	1.385519
N9	C11	1.387824
N9	C14	1.463726
C10	H21	1.085848
C10	C11	1.518522
C10	H20	1.092413
C12	C16	1.506283
C12	H22	1.090684
C12	H23	1.092938
C13	C17	1.505809
C13	H25	1.091883
C13	H24	1.092804
C14	H28	1.088144
C14	H26	1.082953
C14	H27	1.088086
C16	H29	1.090210
C16	H31	1.089697
C16	H30	1.090405
C17	H33	1.090144
C17	H32	1.090240
C17	H34	1.090372
C18	H35	1.088540
C18	C19	1.509840
C18	H36	1.090631
C19	H39	1.089788
C19	H38	1.090478
C19	H37	1.090748

Solvation input


CPCM Dielectric	-0.02764061Eh
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	-1961.99596902	Eh
Nuclear Repulsion	2104.56161496	Eh
Electronic Energy	-4066.55758397	Eh
One Electron Energy	-6888.03273453	Eh
Two Electron Energy	2821.47515056	Eh
Potential Energy	-3918.34556996	Eh
Kinetic Energy	1956.34960094	Eh
Virial Ratio	2.00288618
Dispersion correction	-0.018906040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.61868	-1.04556	0.57312
y	-3.33645	2.89172	-0.44473
z	2.83602	-3.25994	-0.42392
μ [Debye]			2.13566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99596902	Eh
Final Single Point Energy	-1962.01487506
CPCM Dielectric	-0.02764061	Eh
Nuclear Repulsion	2104.56161496	Eh
Dispersion correction	-0.018906040	Eh

Report data

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