Mecarbam_CONF1057_octanol

Title:	Mecarbam_CONF1057_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382447
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_CONF1057_octanol
S	0.014378	-1.241793	0.248595
S	-2.724445	-0.518209	2.177361
P	-1.885968	-0.375566	0.453532
O	-1.734623	1.148911	0.006325
O	-2.615189	-1.069823	-0.790411
O	3.653365	1.016236	-1.052557
O	0.737958	1.750854	2.249291
O	2.917441	-0.806594	0.008345
N	2.090596	1.286616	0.506701
C	0.828877	-0.535536	1.713566
C	1.224780	0.910104	1.527776
C	-1.215262	1.575291	-1.272171
C	-3.519574	-2.185210	-0.660088
C	2.231574	2.717816	0.231644
C	2.894799	0.385466	-0.176883
C	-2.327358	1.911925	-2.234108
C	-2.799908	-3.488511	-0.421897
C	4.523467	0.232266	-1.888468
C	3.791051	-0.356283	-3.070273
H	1.674480	-1.179750	1.940708
H	0.141239	-0.579384	2.557926
H	-0.547916	0.818013	-1.690348
H	-0.613038	2.457969	-1.058315
H	-4.065755	-2.208083	-1.601944
H	-4.234769	-1.978456	0.138058
H	2.148501	2.910076	-0.834274
H	3.185730	3.099139	0.593160
H	1.438020	3.257346	0.734034
H	-2.914558	1.036926	-2.509413
H	-1.890235	2.319213	-3.146905
H	-2.997142	2.667368	-1.822554
H	-2.293494	-3.508328	0.543393
H	-2.070423	-3.695859	-1.205205
H	-3.530878	-4.298222	-0.425089
H	5.020597	-0.537411	-1.297244
H	5.281670	0.939865	-2.219276
H	3.305404	0.419098	-3.663473
H	4.511208	-0.863329	-3.713790
H	3.041445	-1.088755	-2.771889

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	2.098491
S1	C10	1.818886
S2	P3	1.922232
P3	O4	1.595910
P3	O5	1.600359
O4	C12	1.444330
O5	C13	1.441868
O6	C15	1.319128
O6	C18	1.438900
O7	C11	1.210141
O8	C15	1.206577
N9	C11	1.390681
N9	C14	1.464194
N9	C15	1.387840
C10	H21	1.089822
C10	H20	1.087037
C10	C11	1.510342
C12	H22	1.092562
C12	H23	1.089738
C12	C16	1.508444
C13	H24	1.089004
C13	H25	1.091461
C13	C17	1.507729
C14	H26	1.086299
C14	H28	1.083151
C14	H27	1.089273
C16	H30	1.090944
C16	H31	1.090267
C16	H29	1.089137
C17	H34	1.090853
C17	H32	1.090244
C17	H33	1.090281
C18	H35	1.090453
C18	C19	1.509797
C18	H36	1.088578
C19	H37	1.090392
C19	H38	1.090796
C19	H39	1.089705

Solvation input


CPCM Dielectric	-0.03165872Eh
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	-1961.99406757	Eh
Nuclear Repulsion	2146.23080946	Eh
Electronic Energy	-4108.22487703	Eh
One Electron Energy	-6970.39837773	Eh
Two Electron Energy	2862.17350069	Eh
Potential Energy	-3918.33779647	Eh
Kinetic Energy	1956.34372890	Eh
Virial Ratio	2.00288821
Dispersion correction	-0.020582748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92954	-4.13833	1.79121
y	0.59653	-0.57384	0.02269
z	-21.07896	17.83776	-3.24119
μ [Debye]			9.41300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99406757	Eh
Final Single Point Energy	-1962.01465032
CPCM Dielectric	-0.03165872	Eh
Nuclear Repulsion	2146.23080946	Eh
Dispersion correction	-0.020582748	Eh

Report data

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