Mecarbam_CONF572_octanol

Title:	Mecarbam_CONF572_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382387
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_CONF572_octanol
S	0.236633	-1.267415	0.187025
S	-2.502324	-0.271131	1.981856
P	-1.645298	-0.366596	0.259698
O	-1.336245	1.031778	-0.450473
O	-2.404155	-1.180753	-0.888279
O	3.086196	-0.419700	-0.238867
O	0.877159	1.969598	1.936816
O	3.031312	1.045361	-1.927254
N	1.897615	1.487790	-0.015241
C	1.049203	-0.334181	1.518570
C	1.290514	1.122047	1.178387
C	-2.185695	2.185787	-0.271816
C	-3.303554	-2.272247	-0.607660
C	1.699476	2.851496	-0.503471
C	2.699392	0.694512	-0.821981
C	-3.540752	2.018572	-0.914058
C	-2.580162	-3.527078	-0.185525
C	3.900358	-1.338287	-0.991631
C	5.363799	-0.974440	-0.922713
H	1.966117	-0.865243	1.765879
H	0.415576	-0.356408	2.404674
H	-1.635223	3.003174	-0.734729
H	-2.277558	2.402506	0.794156
H	-3.843467	-2.429028	-1.540094
H	-4.024761	-1.959962	0.149927
H	1.037530	3.384122	0.167887
H	1.251407	2.836925	-1.494436
H	2.644534	3.390455	-0.548054
H	-3.457731	1.778716	-1.974188
H	-4.088305	2.957787	-0.825785
H	-4.137019	1.247392	-0.424742
H	-2.080982	-3.410523	0.776870
H	-1.843735	-3.837536	-0.927153
H	-3.307225	-4.333280	-0.080659
H	3.546023	-1.397703	-2.021073
H	3.721020	-2.303179	-0.520355
H	5.942560	-1.740933	-1.439592
H	5.576908	-0.019690	-1.402543
H	5.714898	-0.933416	0.108698

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	2.087683
S1	C10	1.817748
S2	P3	1.925989
P3	O4	1.598533
P3	O5	1.598927
O4	C12	1.444029
O5	C13	1.441882
O6	C18	1.439901
O6	C15	1.315716
O7	C11	1.210132
O8	C15	1.206190
N9	C14	1.461958
N9	C11	1.388196
N9	C15	1.386710
C10	H21	1.089568
C10	H20	1.088081
C10	C11	1.514779
C12	H23	1.091651
C12	H22	1.088774
C12	C16	1.508846
C13	C17	1.508673
C13	H24	1.088816
C13	H25	1.091604
C14	H26	1.082859
C14	H28	1.088852
C14	H27	1.087653
C16	H29	1.090091
C16	H30	1.090748
C16	H31	1.090726
C17	H32	1.090399
C17	H34	1.090678
C17	H33	1.090285
C18	H36	1.088706
C18	C19	1.509567
C18	H35	1.090337
C19	H38	1.089587
C19	H37	1.090706
C19	H39	1.090304

Solvation input


CPCM Dielectric	-0.02880425Eh
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	-1961.99285882	Eh
Nuclear Repulsion	2167.35520639	Eh
Electronic Energy	-4129.34806521	Eh
One Electron Energy	-7012.58963880	Eh
Two Electron Energy	2883.24157359	Eh
Potential Energy	-3918.36597615	Eh
Kinetic Energy	1956.37311733	Eh
Virial Ratio	2.00287253
Dispersion correction	-0.021305596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.16021	-1.81447	0.34573
y	-2.10777	0.87260	-1.23517
z	-8.37249	7.49710	-0.87539
μ [Debye]			3.94715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99285882	Eh
Final Single Point Energy	-1962.01416441
CPCM Dielectric	-0.02880425	Eh
Nuclear Repulsion	2167.35520639	Eh
Dispersion correction	-0.021305596	Eh

Report data

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