Mecarbam_CONF725_octanol

Title:	Mecarbam_CONF725_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382370
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_CONF725_octanol
S	0.369560	-1.105562	0.276000
S	-2.612539	-0.360244	1.795900
P	-1.632053	-0.525749	0.145158
O	-1.506878	0.796716	-0.742191
O	-2.177325	-1.598661	-0.908586
O	3.224135	-0.029512	0.009838
O	0.551541	2.415938	1.475845
O	3.112311	0.997235	-1.971677
N	1.825109	1.719615	-0.233026
C	0.959176	0.098831	1.504157
C	1.123030	1.493166	0.938712
C	-2.663053	1.633359	-0.988000
C	-2.925467	-2.770596	-0.528571
C	1.582332	3.008924	-0.877823
C	2.752183	0.869876	-0.828589
C	-2.639957	2.860321	-0.113238
C	-2.050810	-3.848437	0.062673
C	4.178743	-0.989075	-0.486006
C	3.531188	-2.125459	-1.240369
H	1.882052	-0.298762	1.920286
H	0.238136	0.159763	2.319316
H	-3.585446	1.066519	-0.840498
H	-2.608464	1.899408	-2.043511
H	-3.392537	-3.110906	-1.451431
H	-3.719251	-2.485252	0.164387
H	1.970537	3.825603	-0.271268
H	0.516770	3.160405	-1.038662
H	2.076397	3.029837	-1.841444
H	-1.738242	3.452246	-0.272492
H	-2.708036	2.600925	0.943100
H	-3.497665	3.486966	-0.361609
H	-1.242258	-4.128943	-0.612744
H	-2.659293	-4.736115	0.240011
H	-1.621127	-3.550562	1.019753
H	4.671693	-1.356376	0.412526
H	4.928248	-0.480721	-1.093238
H	3.006732	-1.788930	-2.134051
H	4.312117	-2.818259	-1.557057
H	2.833728	-2.681000	-0.613812

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	1.818400
S1	P3	2.088003
S2	P3	1.927095
P3	O5	1.599637
P3	O4	1.597489
O4	C12	1.448149
O5	C13	1.441374
O6	C18	1.441492
O6	C15	1.317041
O7	C11	1.211041
O8	C15	1.205223
N9	C15	1.391480
N9	C11	1.384617
N9	C14	1.461856
C10	C11	1.513521
C10	H20	1.087632
C10	H21	1.089998
C12	H23	1.089892
C12	H22	1.092645
C12	C16	1.507043
C13	C17	1.508753
C13	H24	1.088869
C13	H25	1.091652
C14	H28	1.083099
C14	H27	1.088227
C14	H26	1.088842
C16	H31	1.090887
C16	H29	1.090333
C16	H30	1.089849
C17	H33	1.090721
C17	H34	1.090577
C17	H32	1.090242
C18	H35	1.088701
C18	C19	1.509887
C18	H36	1.090373
C19	H39	1.089794
C19	H38	1.090923
C19	H37	1.089483

Solvation input


CPCM Dielectric	-0.02913875Eh
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	-1961.99196853	Eh
Nuclear Repulsion	2175.88853946	Eh
Electronic Energy	-4137.88050798	Eh
One Electron Energy	-7029.75829774	Eh
Two Electron Energy	2891.87778976	Eh
Potential Energy	-3918.34677470	Eh
Kinetic Energy	1956.35480617	Eh
Virial Ratio	2.00288146
Dispersion correction	-0.021743613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25281	-0.70117	0.55165
y	-3.90553	2.50895	-1.39657
z	-6.65567	5.96367	-0.69200
μ [Debye]			4.20250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99196853	Eh
Final Single Point Energy	-1962.01371214
CPCM Dielectric	-0.02913875	Eh
Nuclear Repulsion	2175.88853946	Eh
Dispersion correction	-0.021743613	Eh

Report data

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